1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea

C15H23ClN2O2 — CID 111507071

IUPAC1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(C)CC(NC(=O)NC(C)CO)c1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O2/c1-10(2)8-14(12-4-6-13(16)7-5-12)18-15(20)17-11(3)9-19/h4-7,10-11,14,19H,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyHOEJMRNJQLSTAY-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.11
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea

1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea (PubChem CID 111507071) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea
PubChem CID111507071
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(C)CC(NC(=O)NC(C)CO)c1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O2/c1-10(2)8-14(12-4-6-13(16)7-5-12)18-15(20)17-11(3)9-19/h4-7,10-11,14,19H,8-9H2,1-3H3,(H2,17,18,20)
InChIKeyHOEJMRNJQLSTAY-UHFFFAOYSA-N
XLogP3.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxypropan-2-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 110901056
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631154
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
2-(4-aminophenyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]acetamide
CID 119799878
2-(4-chlorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567050
[1-(4-chlorophenyl)-3-methylbutyl]hydrazine
CID 105193198
5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide
CID 39357973
1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,2-difluoroethyl)urea
CID 110007147
1-[5-chloro-2-(dimethylamino)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 111435033
1-(2,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023669
(2R)-N-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96526050

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea (CID 111507071) is 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea is CC(C)CC(NC(=O)NC(C)CO)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea?
The InChIKey is HOEJMRNJQLSTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-10(2)8-14(12-4-6-13(16)7-5-12)18-15(20)17-11(3)9-19/h4-7,10-11,14,19H,8-9H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea?
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea has a molecular weight of 298.81 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-(1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 111507071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).