1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea

C21H23ClN4O — CID 86993363

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
SMILESCc1nccn1Cc1cccc(CNC(=O)NC(C)c2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4O/c1-15(19-8-3-4-9-20(19)22)25-21(27)24-13-17-6-5-7-18(12-17)14-26-11-10-23-16(26)2/h3-12,15H,13-14H2,1-2H3,(H2,24,25,27)
InChIKeyXAZHZQNKRFETAM-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.45
Rot. Bonds6

About 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea

1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea (PubChem CID 86993363) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
PubChem CID86993363
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
SMILESCc1nccn1Cc1cccc(CNC(=O)NC(C)c2ccccc2Cl)c1
InChIInChI=1S/C21H23ClN4O/c1-15(19-8-3-4-9-20(19)22)25-21(27)24-13-17-6-5-7-18(12-17)14-26-11-10-23-16(26)2/h3-12,15H,13-14H2,1-2H3,(H2,24,25,27)
InChIKeyXAZHZQNKRFETAM-UHFFFAOYSA-N
XLogP4.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-ethoxyphenyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 87009940
1-cyclopentyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 86992760
4,5-dichloro-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 86983488
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517836
1-[(3,4-dichlorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917722
(2S)-2-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-5-phenylpentanamide
CID 97258739
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947991
N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 43917632
1-[(2-hydroxycyclopentyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 71868561
1-[(2,6-dichlorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917470
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 87039141
1-[(4-fluorophenyl)methyl]-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917812

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea (CID 86993363) is 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea is Cc1nccn1Cc1cccc(CNC(=O)NC(C)c2ccccc2Cl)c1.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
The InChIKey is XAZHZQNKRFETAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15(19-8-3-4-9-20(19)22)25-21(27)24-13-17-6-5-7-18(12-17)14-26-11-10-23-16(26)2/h3-12,15H,13-14H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea?
1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea has a molecular weight of 382.90 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 86993363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).