1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea

C28H31N7O — CID 130221778

About 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea

1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 130221778) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 130221778
• Molecular Formula: C28H31N7O
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.26
• IUPAC Name: 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(C)C2CCCCC2)c1
• InChI: InChI=1S/C28H31N7O/c1-19-9-8-10-21(17-19)29-28(36)30-25-18-20(15-16-26(25)35(2)22-11-4-3-5-12-22)23-13-6-7-14-24(23)27-31-33-34-32-27/h6-10,13-18,22H,3-5,11-12H2,1-2H3,(H2,29,30,36)(H,31,32,33,34)
• InChIKey: YCPKWUGJUMCDEU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea (CID 130221778) is 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(C)C2CCCCC2)c1.

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

The InChIKey is YCPKWUGJUMCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-19-9-8-10-21(17-19)29-28(36)30-25-18-20(15-16-26(25)35(2)22-11-4-3-5-12-22)23-13-6-7-14-24(23)27-31-33-34-32-27/h6-10,13-18,22H,3-5,11-12H2,1-2H3,(H2,29,30,36)(H,31,32,33,34).

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

1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 481.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 130221778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).