3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide

C17H20ClNO2 — CID 81290465

IUPAC3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C#CCCO)c(Cl)c1)C1CCCC1
InChIInChI=1S/C17H20ClNO2/c1-19(15-7-2-3-8-15)17(21)14-10-9-13(16(18)12-14)6-4-5-11-20/h9-10,12,15,20H,2-3,5,7-8,11H2,1H3
InChIKeySPZVWSMBMQILDR-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.09
Rot. Bonds3

About 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide

3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide (PubChem CID 81290465) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
PubChem CID81290465
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C#CCCO)c(Cl)c1)C1CCCC1
InChIInChI=1S/C17H20ClNO2/c1-19(15-7-2-3-8-15)17(21)14-10-9-13(16(18)12-14)6-4-5-11-20/h9-10,12,15,20H,2-3,5,7-8,11H2,1H3
InChIKeySPZVWSMBMQILDR-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
N-cyclopentyl-3-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 115999986
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
3-chloro-N-cycloheptyl-4-hydroxy-N-methylbenzamide
CID 43409239
3-chloro-N-cycloheptyl-4-iodo-N-methylbenzamide
CID 103221242
3-chloro-N-cyclobutyl-4-iodo-N-methylbenzamide
CID 103737051
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
N-(2-acetamidoethyl)-3-chloro-4-(4-hydroxybut-1-ynyl)benzamide
CID 81291003

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The IUPAC name of 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide (CID 81290465) is 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide is CN(C(=O)c1ccc(C#CCCO)c(Cl)c1)C1CCCC1.
What is the InChIKey of 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The InChIKey is SPZVWSMBMQILDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-19(15-7-2-3-8-15)17(21)14-10-9-13(16(18)12-14)6-4-5-11-20/h9-10,12,15,20H,2-3,5,7-8,11H2,1H3.
What are the key properties of 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide has a molecular weight of 305.81 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 81290465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).