ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate

C33H54N4O9 — CID 172747346

About ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate

ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate (PubChem CID 172747346) has the molecular formula C33H54N4O9 and a molecular weight of 650.81 g/mol. Its IUPAC name is ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate.

Molecular Properties

• Compound Name: ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate
• PubChem CID: 172747346
• Molecular Formula: C33H54N4O9
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.39
• IUPAC Name: ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate
• SMILES: CCOC(=O)Nc1ccc(C(=O)N(CCCN(CC)CC)C(C(N)=O)(C2CCCCC2)C2CCCCC2)cc1.O.O=C(O)C(=O)O
• InChI: InChI=1S/C31H50N4O4.C2H2O4.H2O/c1-4-34(5-2)22-13-23-35(28(36)24-18-20-27(21-19-24)33-30(38)39-6-3)31(29(32)37,25-14-9-7-10-15-25)26-16-11-8-12-17-26;3-1(4)2(5)6;/h18-21,25-26H,4-17,22-23H2,1-3H3,(H2,32,37)(H,33,38);(H,3,4)(H,5,6);1H2
• InChIKey: JXCQMUIAJGSQAE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 211.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate?

The IUPAC name of ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate (CID 172747346) is ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate.

What is the SMILES notation for ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate?

The canonical SMILES for ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate is CCOC(=O)Nc1ccc(C(=O)N(CCCN(CC)CC)C(C(N)=O)(C2CCCCC2)C2CCCCC2)cc1.O.O=C(O)C(=O)O.

What is the InChIKey of ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate?

The InChIKey is JXCQMUIAJGSQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O4.C2H2O4.H2O/c1-4-34(5-2)22-13-23-35(28(36)24-18-20-27(21-19-24)33-30(38)39-6-3)31(29(32)37,25-14-9-7-10-15-25)26-16-11-8-12-17-26;3-1(4)2(5)6;/h18-21,25-26H,4-17,22-23H2,1-3H3,(H2,32,37)(H,33,38);(H,3,4)(H,5,6);1H2.

What are the key properties of ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate?

ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate has a molecular weight of 650.81 g/mol, XLogP of 4.14, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[(2-amino-1,1-dicyclohexyl-2-oxoethyl)-[3-(diethylamino)propyl]carbamoyl]phenyl]carbamate;oxalic acid;hydrate is sourced from PubChem (CID 172747346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).