1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

C29H33N7O — CID 121469018

About 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea

1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 121469018) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 121469018
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
• SMILES: CCCN(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1)C1CCCC1
• InChI: InChI=1S/C29H33N7O/c1-3-18-36(23-8-4-5-9-23)27-17-14-21(24-10-6-7-11-25(24)28-32-34-35-33-28)19-26(27)31-29(37)30-22-15-12-20(2)13-16-22/h6-7,10-17,19,23H,3-5,8-9,18H2,1-2H3,(H2,30,31,37)(H,32,33,34,35)
• InChIKey: ZJVCJFSGXBSWLS-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea (CID 121469018) is 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is CCCN(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1)C1CCCC1.

What is the InChIKey of 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?

The InChIKey is ZJVCJFSGXBSWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-3-18-36(23-8-4-5-9-23)27-17-14-21(24-10-6-7-11-25(24)28-32-34-35-33-28)19-26(27)31-29(37)30-22-15-12-20(2)13-16-22/h6-7,10-17,19,23H,3-5,8-9,18H2,1-2H3,(H2,30,31,37)(H,32,33,34,35).

What are the key properties of 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea?

1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 495.63 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 121469018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).