1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea

C21H28N4O — CID 113081782

IUPAC1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea
SMILESO=C(NCc1nc2c(n1-c1ccccc1)CCCC2)NC1CCCCC1
InChIInChI=1S/C21H28N4O/c26-21(23-16-9-3-1-4-10-16)22-15-20-24-18-13-7-8-14-19(18)25(20)17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H2,22,23,26)
InChIKeyDRWBGJGKIFIOMP-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.88
Rot. Bonds4

About 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea

1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea (PubChem CID 113081782) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea
PubChem CID113081782
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea
SMILESO=C(NCc1nc2c(n1-c1ccccc1)CCCC2)NC1CCCCC1
InChIInChI=1S/C21H28N4O/c26-21(23-16-9-3-1-4-10-16)22-15-20-24-18-13-7-8-14-19(18)25(20)17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H2,22,23,26)
InChIKeyDRWBGJGKIFIOMP-UHFFFAOYSA-N
XLogP3.88
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea (CID 113081782) is 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea is O=C(NCc1nc2c(n1-c1ccccc1)CCCC2)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea?
The InChIKey is DRWBGJGKIFIOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(23-16-9-3-1-4-10-16)22-15-20-24-18-13-7-8-14-19(18)25(20)17-11-5-2-6-12-17/h2,5-6,11-12,16H,1,3-4,7-10,13-15H2,(H2,22,23,26).
What are the key properties of 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea?
1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea has a molecular weight of 352.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea is sourced from PubChem (CID 113081782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).