benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate

C29H41N3O3 — CID 177096386

About benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate

benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate (PubChem CID 177096386) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate
• PubChem CID: 177096386
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate
• SMILES: NCCNC(=O)CCC1CCC(c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)CC1
• InChI: InChI=1S/C29H41N3O3/c30-19-21-31-28(33)18-13-24-11-16-27(17-12-24)26-14-9-23(10-15-26)6-4-5-20-32-29(34)35-22-25-7-2-1-3-8-25/h1-3,7-10,14-15,24,27H,4-6,11-13,16-22,30H2,(H,31,33)(H,32,34)
• InChIKey: ITERNTOHGGTKBO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate (CID 177096386) is benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate is NCCNC(=O)CCC1CCC(c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)CC1.

What is the InChIKey of benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate?

The InChIKey is ITERNTOHGGTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c30-19-21-31-28(33)18-13-24-11-16-27(17-12-24)26-14-9-23(10-15-26)6-4-5-20-32-29(34)35-22-25-7-2-1-3-8-25/h1-3,7-10,14-15,24,27H,4-6,11-13,16-22,30H2,(H,31,33)(H,32,34).

What are the key properties of benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate?

benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate has a molecular weight of 479.67 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[4-[3-(2-aminoethylamino)-3-oxopropyl]cyclohexyl]phenyl]butyl]carbamate is sourced from PubChem (CID 177096386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).