methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate

C40H48ClN3O4 — CID 145490937

About methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate

methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate (PubChem CID 145490937) has the molecular formula C40H48ClN3O4 and a molecular weight of 670.29 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate
• PubChem CID: 145490937
• Molecular Formula: C40H48ClN3O4
• Molecular Weight: 670.29 g/mol
• Exact Mass: 669.33
• IUPAC Name: methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCCN(C)C(=O)c2ccc(CNC)cc2-c2ccccc2)CCCNC(=O)OC)c1
• InChI: InChI=1S/C40H48ClN3O4/c1-5-29-14-11-17-32(26-29)37-35(18-12-19-36(37)41)40(47,23-13-24-43-39(46)48-4)22-9-10-25-44(3)38(45)33-21-20-30(28-42-2)27-34(33)31-15-7-6-8-16-31/h6-8,11-12,14-21,26-27,42,47H,5,9-10,13,22-25,28H2,1-4H3,(H,43,46)
• InChIKey: AHNGAAHTNCBANJ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.29
LogP ≤ 5	8.22
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-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate (CID 145490937) is methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate?

The canonical SMILES for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCCN(C)C(=O)c2ccc(CNC)cc2-c2ccccc2)CCCNC(=O)OC)c1.

What is the InChIKey of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate?

The InChIKey is AHNGAAHTNCBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN3O4/c1-5-29-14-11-17-32(26-29)37-35(18-12-19-36(37)41)40(47,23-13-24-43-39(46)48-4)22-9-10-25-44(3)38(45)33-21-20-30(28-42-2)27-34(33)31-15-7-6-8-16-31/h6-8,11-12,14-21,26-27,42,47H,5,9-10,13,22-25,28H2,1-4H3,(H,43,46).

What are the key properties of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate?

methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate has a molecular weight of 670.29 g/mol, XLogP of 8.22, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-8-[methyl-[4-(methylaminomethyl)-2-phenylbenzoyl]amino]octyl]carbamate is sourced from PubChem (CID 145490937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).