4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide

C16H18ClNO — CID 71391064

IUPAC4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide
SMILESC#CC1(N(C)C(=O)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H18ClNO/c1-3-16(11-5-4-6-12-16)18(2)15(19)13-7-9-14(17)10-8-13/h1,7-10H,4-6,11-12H2,2H3
InChIKeyMHBVDMDGSBUICF-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.75
Rot. Bonds2

About 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide

4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide (PubChem CID 71391064) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide
PubChem CID71391064
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide
SMILESC#CC1(N(C)C(=O)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H18ClNO/c1-3-16(11-5-4-6-12-16)18(2)15(19)13-7-9-14(17)10-8-13/h1,7-10H,4-6,11-12H2,2H3
InChIKeyMHBVDMDGSBUICF-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanocyclopentyl)-4-fluoro-N-methylbenzamide
CID 82130674
(4-chlorophenyl)-[1-(dimethylamino)cyclohexyl]methanone
CID 79066108
3-bromo-N-(1-cyanocyclohexyl)-4-fluoro-N-methylbenzamide
CID 107951776
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
2,6-dichloro-N-(1-cyanocyclohexyl)-N-methylpyridine-4-carboxamide
CID 61215479
2-bromo-4-chloro-N-(1-cyanocyclohexyl)-N-methylbenzamide
CID 107988089
N-(1-cyanocyclobutyl)-N-methyl-4-methylsulfinylbenzamide
CID 47445665
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
3,4-dichloro-N-methyl-N-(1-pyrrolidin-1-ylcyclohexyl)benzamide
CID 70426512
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
2-(4-chlorophenyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]acetamide
CID 16625893
4-chloro-N-(2-chlorocyclohexyl)-N-methylbenzamide
CID 102638083

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide?
The IUPAC name of 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide (CID 71391064) is 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide is C#CC1(N(C)C(=O)c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide?
The InChIKey is MHBVDMDGSBUICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-3-16(11-5-4-6-12-16)18(2)15(19)13-7-9-14(17)10-8-13/h1,7-10H,4-6,11-12H2,2H3.
What are the key properties of 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide?
4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide has a molecular weight of 275.78 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-ethynylcyclohexyl)-N-methylbenzamide is sourced from PubChem (CID 71391064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).