methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

C33H40ClN3O4 — CID 68517662

About methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (PubChem CID 68517662) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• PubChem CID: 68517662
• Molecular Formula: C33H40ClN3O4
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.27
• IUPAC Name: methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN)cc3)C2)c1
• InChI: InChI=1S/C33H40ClN3O4/c1-3-23-8-4-9-26(20-23)30-28(11-5-12-29(30)34)33(40,17-7-18-36-32(39)41-2)27-10-6-19-37(22-27)31(38)25-15-13-24(21-35)14-16-25/h4-5,8-9,11-16,20,27,40H,3,6-7,10,17-19,21-22,35H2,1-2H3,(H,36,39)
• InChIKey: VFJZEXNAAPENBI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The IUPAC name of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (CID 68517662) is methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The canonical SMILES for methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN)cc3)C2)c1.

What is the InChIKey of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

The InChIKey is VFJZEXNAAPENBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4/c1-3-23-8-4-9-26(20-23)30-28(11-5-12-29(30)34)33(40,17-7-18-36-32(39)41-2)27-10-6-19-37(22-27)31(38)25-15-13-24(21-35)14-16-25/h4-5,8-9,11-16,20,27,40H,3,6-7,10,17-19,21-22,35H2,1-2H3,(H,36,39).

What are the key properties of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate?

methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate has a molecular weight of 578.15 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 68517662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).