1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea

C13H19ClN2O2 — CID 47195717

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
SMILESCOc1ccc(NC(=O)NCCC(C)C)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9(2)6-7-15-13(17)16-10-4-5-12(18-3)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,17)
InChIKeyJKAQMDLTTOCYGI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.52
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea

1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea (PubChem CID 47195717) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
PubChem CID47195717
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
SMILESCOc1ccc(NC(=O)NCCC(C)C)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9(2)6-7-15-13(17)16-10-4-5-12(18-3)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,17)
InChIKeyJKAQMDLTTOCYGI-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1-(3-chloro-4-methoxyphenyl)-3-[2-[methyl(methylsulfonyl)amino]ethyl]urea
CID 118768412
methyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
1-(3-chloro-4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38158814
N-(3-chloro-4-methoxyphenyl)-N',N'-bis(2-methylpropyl)oxamide
CID 108501268
1-(3-chloro-4-methoxyphenyl)-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919114
1-(3-chloro-4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108991931
4-N-(3-chloro-4-methoxyphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043950
N-(3-chloro-4-methoxyphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311780

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea (CID 47195717) is 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea is COc1ccc(NC(=O)NCCC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea?
The InChIKey is JKAQMDLTTOCYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(2)6-7-15-13(17)16-10-4-5-12(18-3)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea?
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea has a molecular weight of 270.76 g/mol, XLogP of 3.52, 5 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-(3-methylbutyl)urea is sourced from PubChem (CID 47195717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).