N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide

C20H24N2O3 — CID 96995997

IUPACN-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)N[C@H]2CCC[C@@H](C(=O)NC3CC3)C2)cc1
InChIInChI=1S/C20H24N2O3/c1-2-12-25-18-10-6-14(7-11-18)19(23)22-17-5-3-4-15(13-17)20(24)21-16-8-9-16/h1,6-7,10-11,15-17H,3-5,8-9,12-13H2,(H,21,24)(H,22,23)/t15-,17+/m1/s1
InChIKeyBZQSJWSXBOJHQM-WBVHZDCISA-N
MW340.42 g/mol
LogP2.27
Rot. Bonds6

About N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide

N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide (PubChem CID 96995997) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide
PubChem CID96995997
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC NameN-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)N[C@H]2CCC[C@@H](C(=O)NC3CC3)C2)cc1
InChIInChI=1S/C20H24N2O3/c1-2-12-25-18-10-6-14(7-11-18)19(23)22-17-5-3-4-15(13-17)20(24)21-16-8-9-16/h1,6-7,10-11,15-17H,3-5,8-9,12-13H2,(H,21,24)(H,22,23)/t15-,17+/m1/s1
InChIKeyBZQSJWSXBOJHQM-WBVHZDCISA-N
XLogP2.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.27
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

4-butoxy-N-cyclobutylbenzamide
CID 71449411
N-cyclopentyl-3-fluoro-4-prop-2-ynoxybenzamide
CID 57445692
cis-(1R,3S)-3-[[4-(cyclopropylmethoxy)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120679122
N-cyclopentyl-4-(3-methylbutoxy)benzamide
CID 4948351
3-[(4-propoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032521
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830
4-(2-aminoethoxy)-N-cyclohexylbenzamide
CID 22362508
N-cyclohexyl-4-propoxybenzamide
CID 4938429
N-cyclopropyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]benzamide
CID 95169854
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
trans-(1R,3R)-N-cyclopropyl-3-[[2-(2-hydroxyphenyl)acetyl]amino]cyclohexane-1-carboxamide
CID 97214268
3-[(4-ethylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043093

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
The IUPAC name of N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide (CID 96995997) is N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide is C#CCOc1ccc(C(=O)N[C@H]2CCC[C@@H](C(=O)NC3CC3)C2)cc1.
What is the InChIKey of N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
The InChIKey is BZQSJWSXBOJHQM-WBVHZDCISA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-12-25-18-10-6-14(7-11-18)19(23)22-17-5-3-4-15(13-17)20(24)21-16-8-9-16/h1,6-7,10-11,15-17H,3-5,8-9,12-13H2,(H,21,24)(H,22,23)/t15-,17+/m1/s1.
What are the key properties of N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide has a molecular weight of 340.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 96995997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).