N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

C17H21NO3 — CID 102635822

IUPACN-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C#CCO)cc1)C1CCCCC1O
InChIInChI=1S/C17H21NO3/c1-18(15-6-2-3-7-16(15)20)17(21)14-10-8-13(9-11-14)5-4-12-19/h8-11,15-16,19-20H,2-3,6-7,12H2,1H3
InChIKeyHFNPGKYGKDQSOO-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.41
Rot. Bonds2

About N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide

N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (PubChem CID 102635822) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
PubChem CID102635822
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C#CCO)cc1)C1CCCCC1O
InChIInChI=1S/C17H21NO3/c1-18(15-6-2-3-7-16(15)20)17(21)14-10-8-13(9-11-14)5-4-12-19/h8-11,15-16,19-20H,2-3,6-7,12H2,1H3
InChIKeyHFNPGKYGKDQSOO-UHFFFAOYSA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxycyclohexyl)-N-methyl-4-methylsulfanylbenzamide
CID 102634914
N-(2-hydroxycyclohexyl)-N-methyl-4-sulfanylbenzamide
CID 107036646
N-(2-hydroxycyclohexyl)-N-methyl-4-(methylsulfanylmethyl)benzamide
CID 102634950
4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(thiolan-3-yl)benzamide
CID 60817498
N-[(1S,2R)-2-hydroxycyclohexyl]-N-methyl-4-phenylbenzamide
CID 27245407
4-(2-aminoethyl)-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102631902
3,4-difluoro-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102635266
N-(cyclobutylmethyl)-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 107400546
4-[(2-chlorophenyl)methoxy]-N-[(1S,2R)-2-hydroxycyclohexyl]-N-methylbenzamide
CID 95706547
4-[(2-chlorophenyl)methoxy]-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 56922471
N-[(1R,2R)-2-hydroxycyclohexyl]-4-(methanesulfonamido)-N-methylbenzamide
CID 19916348
N-[(1S,2S)-2-hydroxycyclohexyl]-3,4-dimethoxy-N-methylbenzamide
CID 27261505

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide (CID 102635822) is N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is CN(C(=O)c1ccc(C#CCO)cc1)C1CCCCC1O.
What is the InChIKey of N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
The InChIKey is HFNPGKYGKDQSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18(15-6-2-3-7-16(15)20)17(21)14-10-8-13(9-11-14)5-4-12-19/h8-11,15-16,19-20H,2-3,6-7,12H2,1H3.
What are the key properties of N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide?
N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxycyclohexyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 102635822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).