[1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C32H38N4O3 — CID 66756087

About [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66756087) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66756087
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: Cc1cc(NC2CC2)ccc1C(=O)CNCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C32H38N4O3/c1-23-21-26(34-25-11-12-25)13-14-28(23)31(37)22-33-17-20-36-18-15-27(16-19-36)39-32(38)35-30-10-6-5-9-29(30)24-7-3-2-4-8-24/h2-10,13-14,21,25,27,33-34H,11-12,15-20,22H2,1H3,(H,35,38)
• InChIKey: ZXTSFPPJBYDWJQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66756087) is [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is Cc1cc(NC2CC2)ccc1C(=O)CNCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

What is the InChIKey of [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is ZXTSFPPJBYDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-23-21-26(34-25-11-12-25)13-14-28(23)31(37)22-33-17-20-36-18-15-27(16-19-36)39-32(38)35-30-10-6-5-9-29(30)24-7-3-2-4-8-24/h2-10,13-14,21,25,27,33-34H,11-12,15-20,22H2,1H3,(H,35,38).

What are the key properties of [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 526.68 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[4-(cyclopropylamino)-2-methylphenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66756087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).