4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide

C17H18ClNO2 — CID 20546914

IUPAC4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCCO
InChIInChI=1S/C17H18ClNO2/c1-19(17(21)14-8-10-15(18)11-9-14)16-7-3-2-5-13(16)6-4-12-20/h2-3,5,7-11,20H,4,6,12H2,1H3
InChIKeySXQTTXHVMCOGBH-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.54
Rot. Bonds5

About 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide

4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide (PubChem CID 20546914) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide
PubChem CID20546914
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCCO
InChIInChI=1S/C17H18ClNO2/c1-19(17(21)14-8-10-15(18)11-9-14)16-7-3-2-5-13(16)6-4-12-20/h2-3,5,7-11,20H,4,6,12H2,1H3
InChIKeySXQTTXHVMCOGBH-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide (CID 20546914) is 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)c1ccccc1CCCO.
What is the InChIKey of 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
The InChIKey is SXQTTXHVMCOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-19(17(21)14-8-10-15(18)11-9-14)16-7-3-2-5-13(16)6-4-12-20/h2-3,5,7-11,20H,4,6,12H2,1H3.
What are the key properties of 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide?
4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide has a molecular weight of 303.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-hydroxypropyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 20546914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).