2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide

C18H20ClNO2 — CID 110027727

IUPAC2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
SMILESCc1cc(Cl)c(C(=O)NCCC(O)c2ccccc2)cc1C
InChIInChI=1S/C18H20ClNO2/c1-12-10-15(16(19)11-13(12)2)18(22)20-9-8-17(21)14-6-4-3-5-7-14/h3-7,10-11,17,21H,8-9H2,1-2H3,(H,20,22)
InChIKeyDQSIJDPUQHTGCW-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.81
Rot. Bonds5

About 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide

2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide (PubChem CID 110027727) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
PubChem CID110027727
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide
SMILESCc1cc(Cl)c(C(=O)NCCC(O)c2ccccc2)cc1C
InChIInChI=1S/C18H20ClNO2/c1-12-10-15(16(19)11-13(12)2)18(22)20-9-8-17(21)14-6-4-3-5-7-14/h3-7,10-11,17,21H,8-9H2,1-2H3,(H,20,22)
InChIKeyDQSIJDPUQHTGCW-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543
2-chloro-N-(4-hydroxy-2-phenylpentyl)-4,5-dimethylbenzamide
CID 110027851
3-bromo-N-(3-hydroxy-3-phenylpropyl)-2-methylbenzamide
CID 111471803
N-[(3S)-3-hydroxy-3-phenylpropyl]naphthalene-1-carboxamide
CID 97038566
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
N-(3-hydroxy-3-phenylpropyl)-5-methylpyrazine-2-carboxamide
CID 111471624
2-chloro-N-(3-hydroxy-3-phenylpropyl)pyridine-4-carboxamide
CID 111472064
2,4,5-trifluoro-3-hydroxy-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 99854560
N-(3-hydroxy-3-phenylpropyl)-2,3-dimethyl-1H-indole-7-carboxamide
CID 111471562
4-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 97038568
methyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 58297917
N-(3-aminobutyl)-2-chloro-5-fluoro-4-methylbenzamide
CID 117044369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide (CID 110027727) is 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide is Cc1cc(Cl)c(C(=O)NCCC(O)c2ccccc2)cc1C.
What is the InChIKey of 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide?
The InChIKey is DQSIJDPUQHTGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-12-10-15(16(19)11-13(12)2)18(22)20-9-8-17(21)14-6-4-3-5-7-14/h3-7,10-11,17,21H,8-9H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide?
2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide has a molecular weight of 317.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-3-phenylpropyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 110027727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).