2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C35H45ClN4O5 — CID 68780665

About 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 68780665) has the molecular formula C35H45ClN4O5 and a molecular weight of 637.22 g/mol. Its IUPAC name is 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68780665
• Molecular Formula: C35H45ClN4O5
• Molecular Weight: 637.22 g/mol
• Exact Mass: 636.31
• IUPAC Name: 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(OCCNC(=O)O)C2CCCN(C(=O)NCC(Cc3ccc(OC)cc3)NC)C2)c1
• InChI: InChI=1S/C35H45ClN4O5/c1-4-24-8-5-9-26(20-24)32-30(11-6-12-31(32)36)33(45-19-17-38-35(42)43)27-10-7-18-40(23-27)34(41)39-22-28(37-2)21-25-13-15-29(44-3)16-14-25/h5-6,8-9,11-16,20,27-28,33,37-38H,4,7,10,17-19,21-23H2,1-3H3,(H,39,41)(H,42,43)
• InChIKey: SBFKUZWVQOQDLZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.22
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
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 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 68780665) is 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is CCc1cccc(-c2c(Cl)cccc2C(OCCNC(=O)O)C2CCCN(C(=O)NCC(Cc3ccc(OC)cc3)NC)C2)c1.

What is the InChIKey of 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The InChIKey is SBFKUZWVQOQDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN4O5/c1-4-24-8-5-9-26(20-24)32-30(11-6-12-31(32)36)33(45-19-17-38-35(42)43)27-10-7-18-40(23-27)34(41)39-22-28(37-2)21-25-13-15-29(44-3)16-14-25/h5-6,8-9,11-16,20,27-28,33,37-38H,4,7,10,17-19,21-23H2,1-3H3,(H,39,41)(H,42,43).

What are the key properties of 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 637.22 g/mol, XLogP of 6.16, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68780665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).