tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride

C46H63Cl3N6O6 — CID 160874328

About tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride

tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (PubChem CID 160874328) has the molecular formula C46H63Cl3N6O6 and a molecular weight of 902.40 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• PubChem CID: 160874328
• Molecular Formula: C46H63Cl3N6O6
• Molecular Weight: 902.40 g/mol
• Exact Mass: 900.39
• IUPAC Name: tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• SMILES: CCOCC.CCc1ccncc1-c1ccc(CN)o1.CCc1ccncc1-c1ccc(CN)o1.CCc1ccncc1-c1ccc(CNC(=O)OC(C)(C)C)o1.Cl.ClCCl
• InChI: InChI=1S/C17H22N2O3.2C12H14N2O.C4H10O.CH2Cl2.ClH/c1-5-12-8-9-18-11-14(12)15-7-6-13(21-15)10-19-16(20)22-17(2,3)4;2*1-2-9-5-6-14-8-11(9)12-4-3-10(7-13)15-12;1-3-5-4-2;2-1-3;/h6-9,11H,5,10H2,1-4H3,(H,19,20);2*3-6,8H,2,7,13H2,1H3;3-4H2,1-2H3;1H2;1H
• InChIKey: JFXFWDWSTBFRNL-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 177.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.40
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The IUPAC name of tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (CID 160874328) is tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

What is the SMILES notation for tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The canonical SMILES for tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is CCOCC.CCc1ccncc1-c1ccc(CN)o1.CCc1ccncc1-c1ccc(CN)o1.CCc1ccncc1-c1ccc(CNC(=O)OC(C)(C)C)o1.Cl.ClCCl.

What is the InChIKey of tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The InChIKey is JFXFWDWSTBFRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.2C12H14N2O.C4H10O.CH2Cl2.ClH/c1-5-12-8-9-18-11-14(12)15-7-6-13(21-15)10-19-16(20)22-17(2,3)4;2*1-2-9-5-6-14-8-11(9)12-4-3-10(7-13)15-12;1-3-5-4-2;2-1-3;/h6-9,11H,5,10H2,1-4H3,(H,19,20);2*3-6,8H,2,7,13H2,1H3;3-4H2,1-2H3;1H2;1H.

What are the key properties of tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride has a molecular weight of 902.40 g/mol, XLogP of 11.54, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(4-ethyl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-ethyl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is sourced from PubChem (CID 160874328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).