3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

C17H20ClNO2 — CID 81291757

IUPAC3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCN(CC1CCCC1)C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C17H20ClNO2/c1-19(12-13-5-2-3-6-13)17(21)15-9-8-14(7-4-10-20)16(18)11-15/h8-9,11,13,20H,2-3,5-6,10,12H2,1H3
InChIKeyQOSQEYDUYMKFHW-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.95
Rot. Bonds3

About 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (PubChem CID 81291757) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
PubChem CID81291757
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCN(CC1CCCC1)C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C17H20ClNO2/c1-19(12-13-5-2-3-6-13)17(21)15-9-8-14(7-4-10-20)16(18)11-15/h8-9,11,13,20H,2-3,5-6,10,12H2,1H3
InChIKeyQOSQEYDUYMKFHW-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81290465
3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 81290757
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81291978
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
CID 81295387
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
N-(cyclohexylmethyl)-4-hydroxy-N-methylbenzamide
CID 54948596
N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
CID 81295463
3-chloro-4-iodo-N-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 103209645

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The IUPAC name of 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (CID 81291757) is 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is CN(CC1CCCC1)C(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The InChIKey is QOSQEYDUYMKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-19(12-13-5-2-3-6-13)17(21)15-9-8-14(7-4-10-20)16(18)11-15/h8-9,11,13,20H,2-3,5-6,10,12H2,1H3.
What are the key properties of 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide has a molecular weight of 305.81 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 81291757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).