1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea

C16H21ClN4O — CID 36961553

IUPAC1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCCCCNC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C16H21ClN4O/c1-3-4-9-19-16(22)20-14(15-18-10-11-21(15)2)12-5-7-13(17)8-6-12/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyCTVCKBJFMQOJFA-AWEZNQCLSA-N
MW320.82 g/mol
LogP3.26
Rot. Bonds6

About 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea

1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 36961553) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID36961553
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCCCCNC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIInChI=1S/C16H21ClN4O/c1-3-4-9-19-16(22)20-14(15-18-10-11-21(15)2)12-5-7-13(17)8-6-12/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyCTVCKBJFMQOJFA-AWEZNQCLSA-N
XLogP3.26
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 94149099
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-ethoxyethyl)urea
CID 94042521
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 94055737
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95129972
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3,4-dichlorophenyl)urea
CID 24612413
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-cyclohexylurea
CID 110429557
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenylethyl)urea
CID 42954342
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-fluorophenyl)urea
CID 41430470
1-(3-chlorophenyl)-3-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430449

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 36961553) is 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea is CCCCNC(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C.
What is the InChIKey of 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is CTVCKBJFMQOJFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-3-4-9-19-16(22)20-14(15-18-10-11-21(15)2)12-5-7-13(17)8-6-12/h5-8,10-11,14H,3-4,9H2,1-2H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 320.82 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 36961553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).