1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea

C18H21ClN2O3 — CID 111453246

IUPAC1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESCOc1c(Cl)cccc1NC(=O)NCC(CCO)c1ccccc1
InChIInChI=1S/C18H21ClN2O3/c1-24-17-15(19)8-5-9-16(17)21-18(23)20-12-14(10-11-22)13-6-3-2-4-7-13/h2-9,14,22H,10-12H2,1H3,(H2,20,21,23)
InChIKeyDKKXVXWBBJQBKF-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.64
Rot. Bonds7

About 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea

1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea (PubChem CID 111453246) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
PubChem CID111453246
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESCOc1c(Cl)cccc1NC(=O)NCC(CCO)c1ccccc1
InChIInChI=1S/C18H21ClN2O3/c1-24-17-15(19)8-5-9-16(17)21-18(23)20-12-14(10-11-22)13-6-3-2-4-7-13/h2-9,14,22H,10-12H2,1H3,(H2,20,21,23)
InChIKeyDKKXVXWBBJQBKF-UHFFFAOYSA-N
XLogP3.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methoxyphenyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 111103684
1-(4-hydroxy-2-phenylbutyl)-3-(2-methoxy-5-methylphenyl)urea
CID 111452697
1-(2-chlorophenyl)-3-[(3S)-5-hydroxy-3-phenylpentyl]urea
CID 99872943
1-(4-fluoro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453003
1-(2,6-dimethylphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452788
1-(3-chloro-2-methoxyphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110903965
1-(2-methoxyphenyl)-3-(2-phenylbutyl)urea
CID 46647393
1-(2,5-difluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452641
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453141
1-(3-chloro-2-methoxyphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103686
1-(4-hydroxy-2-phenylbutyl)-3-pyridin-2-ylurea
CID 111450045
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The IUPAC name of 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea (CID 111453246) is 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The canonical SMILES for 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea is COc1c(Cl)cccc1NC(=O)NCC(CCO)c1ccccc1.
What is the InChIKey of 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The InChIKey is DKKXVXWBBJQBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-24-17-15(19)8-5-9-16(17)21-18(23)20-12-14(10-11-22)13-6-3-2-4-7-13/h2-9,14,22H,10-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea has a molecular weight of 348.83 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea is sourced from PubChem (CID 111453246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).