tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride

C83H136Cl3F2N17O22 — CID 157092727

About tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride

tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride (PubChem CID 157092727) has the molecular formula C83H136Cl3F2N17O22 and a molecular weight of 1868.45 g/mol. Its IUPAC name is tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride
• PubChem CID: 157092727
• Molecular Formula: C83H136Cl3F2N17O22
• Molecular Weight: 1868.45 g/mol
• Exact Mass: 1865.91
• IUPAC Name: tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride
• SMILES: C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1N(C)CCN(C)C.CCCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1NC(=O)OC(C)(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.Cl.O=C(Cl)CCCl
• InChI: InChI=1S/C20H32N4O4.C17H28N4O5.C17H30N4O3.C12H15FN2O5.C7H7FN2O3.C6H15N.C3H4Cl2O.CH4O.ClH/c1-9-18(25)21-14-12-15(22-19(26)28-20(2,3)4)17(27-8)13-16(14)24(7)11-10-23(5)6;1-17(2,3)26-16(22)18-12-10-14(21(23)24)13(11-15(12)25-7)20(6)9-8-19(4)5;1-17(2,3)24-16(22)19-13-10-12(18)14(11-15(13)23-7)21(6)9-8-20(4)5;1-12(2,3)20-11(16)14-8-6-9(15(17)18)7(13)5-10(8)19-4;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-4-5-6-7(2)3;4-2-1-3(5)6;1-2;/h9,12-13H,1,10-11H2,2-8H3,(H,21,25)(H,22,26);10-11H,8-9H2,1-7H3,(H,18,22);10-11H,8-9,18H2,1-7H3,(H,19,22);5-6H,1-4H3,(H,14,16);2-3H,9H2,1H3;4-6H2,1-3H3;1-2H2;2H,1H3;1H
• InChIKey: SCMQWQDLZCCJDH-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 470.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.45
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride?

The IUPAC name of tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride (CID 157092727) is tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride.

What is the SMILES notation for tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride?

The canonical SMILES for tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride is C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1N(C)CCN(C)C.CCCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1NC(=O)OC(C)(C)C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.Cl.O=C(Cl)CCCl.

What is the InChIKey of tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride?

The InChIKey is SCMQWQDLZCCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.C17H28N4O5.C17H30N4O3.C12H15FN2O5.C7H7FN2O3.C6H15N.C3H4Cl2O.CH4O.ClH/c1-9-18(25)21-14-12-15(22-19(26)28-20(2,3)4)17(27-8)13-16(14)24(7)11-10-23(5)6;1-17(2,3)26-16(22)18-12-10-14(21(23)24)13(11-15(12)25-7)20(6)9-8-19(4)5;1-17(2,3)24-16(22)19-13-10-12(18)14(11-15(13)23-7)21(6)9-8-20(4)5;1-12(2,3)20-11(16)14-8-6-9(15(17)18)7(13)5-10(8)19-4;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-4-5-6-7(2)3;4-2-1-3(5)6;1-2;/h9,12-13H,1,10-11H2,2-8H3,(H,21,25)(H,22,26);10-11H,8-9H2,1-7H3,(H,18,22);10-11H,8-9,18H2,1-7H3,(H,19,22);5-6H,1-4H3,(H,14,16);2-3H,9H2,1H3;4-6H2,1-3H3;1-2H2;2H,1H3;1H.

What are the key properties of tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride?

tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride has a molecular weight of 1868.45 g/mol, XLogP of 15.91, 31 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride is sourced from PubChem (CID 157092727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).