1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea

C16H25ClN2O2 — CID 10245038

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-15(2,3)10-16(4,5)19-14(20)18-11-7-8-13(21-6)12(17)9-11/h7-9H,10H2,1-6H3,(H2,18,19,20)
InChIKeyPMXDDMRSVNKZTM-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.68
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea

1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 10245038) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID10245038
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCOc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-15(2,3)10-16(4,5)19-14(20)18-11-7-8-13(21-6)12(17)9-11/h7-9H,10H2,1-6H3,(H2,18,19,20)
InChIKeyPMXDDMRSVNKZTM-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10086074
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]-N,4-dimethylpentanamide
CID 74235615
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-chlorophenyl)propan-2-yl]urea
CID 113216338
1-(3-chloro-4-methoxyphenyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919114
1-(3-chloro-4-propan-2-yloxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111925980
1-(4-acetylphenyl)-3-(3-chloro-4-methoxyphenyl)urea
CID 17265364
1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 100709255
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174245
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyphenyl)-2-methylpropanamide
CID 110438825
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea (CID 10245038) is 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea is COc1ccc(NC(=O)NC(C)(C)CC(C)(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is PMXDDMRSVNKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-15(2,3)10-16(4,5)19-14(20)18-11-7-8-13(21-6)12(17)9-11/h7-9H,10H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea?
1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 312.84 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 10245038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).