3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea

C16H21ClN4O2 — CID 72854406

IUPAC3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea
SMILESCc1cc(Cl)cc(C)c1NC(=O)N(CCO)Cc1nccn1C
InChIInChI=1S/C16H21ClN4O2/c1-11-8-13(17)9-12(2)15(11)19-16(23)21(6-7-22)10-14-18-4-5-20(14)3/h4-5,8-9,22H,6-7,10H2,1-3H3,(H,19,23)
InChIKeyMSURBKQCVZRNMW-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.72
Rot. Bonds5

About 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea

3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea (PubChem CID 72854406) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea
PubChem CID72854406
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea
SMILESCc1cc(Cl)cc(C)c1NC(=O)N(CCO)Cc1nccn1C
InChIInChI=1S/C16H21ClN4O2/c1-11-8-13(17)9-12(2)15(11)19-16(23)21(6-7-22)10-14-18-4-5-20(14)3/h4-5,8-9,22H,6-7,10H2,1-3H3,(H,19,23)
InChIKeyMSURBKQCVZRNMW-UHFFFAOYSA-N
XLogP2.72
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea (CID 72854406) is 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea is Cc1cc(Cl)cc(C)c1NC(=O)N(CCO)Cc1nccn1C.
What is the InChIKey of 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is MSURBKQCVZRNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-11-8-13(17)9-12(2)15(11)19-16(23)21(6-7-22)10-14-18-4-5-20(14)3/h4-5,8-9,22H,6-7,10H2,1-3H3,(H,19,23).
What are the key properties of 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea?
3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 336.82 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-dimethylphenyl)-1-(2-hydroxyethyl)-1-[(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 72854406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).