1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea

C34H40ClN5O — CID 15983245

About 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea

1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea (PubChem CID 15983245) has the molecular formula C34H40ClN5O and a molecular weight of 570.18 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea
• PubChem CID: 15983245
• Molecular Formula: C34H40ClN5O
• Molecular Weight: 570.18 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea
• SMILES: Cc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@@H]2CC(n2c(C)nc4ccccc42)C3)c2ccc(C)c(Cl)c2)cc1C
• InChI: InChI=1S/C34H40ClN5O/c1-22-10-12-26(18-24(22)3)37-34(41)39(29-13-11-23(2)31(35)21-29)17-7-16-38-27-14-15-28(38)20-30(19-27)40-25(4)36-32-8-5-6-9-33(32)40/h5-6,8-13,18,21,27-28,30H,7,14-17,19-20H2,1-4H3,(H,37,41)/t27-,28-/m1/s1
• InChIKey: ROXOOVRZMDHPSZ-VSGBNLITSA-N
• XLogP: 8.22
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.18
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea (CID 15983245) is 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea is Cc1ccc(NC(=O)N(CCCN2[C@@H]3CC[C@@H]2CC(n2c(C)nc4ccccc42)C3)c2ccc(C)c(Cl)c2)cc1C.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea?

The InChIKey is ROXOOVRZMDHPSZ-VSGBNLITSA-N. The full InChI is InChI=1S/C34H40ClN5O/c1-22-10-12-26(18-24(22)3)37-34(41)39(29-13-11-23(2)31(35)21-29)17-7-16-38-27-14-15-28(38)20-30(19-27)40-25(4)36-32-8-5-6-9-33(32)40/h5-6,8-13,18,21,27-28,30H,7,14-17,19-20H2,1-4H3,(H,37,41)/t27-,28-/m1/s1.

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea?

1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea has a molecular weight of 570.18 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)-1-[3-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]urea is sourced from PubChem (CID 15983245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).