N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C21H29NO2 — CID 131926420

IUPACN-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCCN(CC1CCCCC1)C(=O)c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C21H29NO2/c1-4-22(16-18-8-6-5-7-9-18)20(23)19-12-10-17(11-13-19)14-15-21(2,3)24/h10-13,18,24H,4-9,16H2,1-3H3
InChIKeyVXHMGWSPGMRTOG-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.85
Rot. Bonds4

About N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 131926420) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID131926420
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCCN(CC1CCCCC1)C(=O)c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C21H29NO2/c1-4-22(16-18-8-6-5-7-9-18)20(23)19-12-10-17(11-13-19)14-15-21(2,3)24/h10-13,18,24H,4-9,16H2,1-3H3
InChIKeyVXHMGWSPGMRTOG-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.85
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

N-(cyclobutylmethyl)-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 107400546
4-(chloromethyl)-N-(cyclobutylmethyl)-N-ethylbenzamide
CID 107397605
4-amino-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63956122
N-(cyclobutylmethyl)-N-ethyl-3,4-dihydroxybenzamide
CID 107728572
2-[cyclobutylmethyl(ethyl)carbamoyl]benzoic acid
CID 107397528
4-ethoxy-N-ethyl-N-(piperidin-4-ylmethyl)benzamide
CID 79698338
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609443
5-cyano-N-(cyclobutylmethyl)-N-ethylpyridine-2-carboxamide
CID 107398621
N-ethyl-4-methoxy-N-(piperidin-4-ylmethyl)benzamide
CID 79721421
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 56822562
4-[3-(3-cyclohexylpropanoylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550004

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 131926420) is N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CCN(CC1CCCCC1)C(=O)c1ccc(C#CC(C)(C)O)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is VXHMGWSPGMRTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-22(16-18-8-6-5-7-9-18)20(23)19-12-10-17(11-13-19)14-15-21(2,3)24/h10-13,18,24H,4-9,16H2,1-3H3.
What are the key properties of N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 327.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 131926420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).