1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea

C34H38N4O2 — CID 139943940

About 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 139943940) has the molecular formula C34H38N4O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 139943940
• Molecular Formula: C34H38N4O2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.30
• IUPAC Name: 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1
• InChI: InChI=1S/C34H38N4O2/c1-40-33-12-6-5-11-32(33)37-34(39)38(25-28-8-7-21-35-22-28)24-27-15-19-30(20-16-27)29-17-13-26(14-18-29)23-36-31-9-3-2-4-10-31/h5-8,11-22,31,36H,2-4,9-10,23-25H2,1H3,(H,37,39)
• InChIKey: OQNGEBICAHHGSJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea (CID 139943940) is 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea is COc1ccccc1NC(=O)N(Cc1ccc(-c2ccc(CNC3CCCCC3)cc2)cc1)Cc1cccnc1.

What is the InChIKey of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

The InChIKey is OQNGEBICAHHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O2/c1-40-33-12-6-5-11-32(33)37-34(39)38(25-28-8-7-21-35-22-28)24-27-15-19-30(20-16-27)29-17-13-26(14-18-29)23-36-31-9-3-2-4-10-31/h5-8,11-22,31,36H,2-4,9-10,23-25H2,1H3,(H,37,39).

What are the key properties of 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea?

1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 534.70 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 139943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).