N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide

C21H32N2O3 — CID 97095254

IUPACN-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)N[C@H]2CCCC[C@@H]2OCCC(C)C)c1
InChIInChI=1S/C21H32N2O3/c1-4-20(24)22-17-9-7-8-16(14-17)21(25)23-18-10-5-6-11-19(18)26-13-12-15(2)3/h7-9,14-15,18-19H,4-6,10-13H2,1-3H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKeyRRMMJWCNFXNKMN-OALUTQOASA-N
MW360.50 g/mol
LogP4.14
Rot. Bonds8

About N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide

N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide (PubChem CID 97095254) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide
PubChem CID97095254
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC NameN-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cccc(C(=O)N[C@H]2CCCC[C@@H]2OCCC(C)C)c1
InChIInChI=1S/C21H32N2O3/c1-4-20(24)22-17-9-7-8-16(14-17)21(25)23-18-10-5-6-11-19(18)26-13-12-15(2)3/h7-9,14-15,18-19H,4-6,10-13H2,1-3H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1
InChIKeyRRMMJWCNFXNKMN-OALUTQOASA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylsulfanylcyclopentyl)-3-(propanoylamino)benzamide
CID 71979758
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(propanoylamino)benzamide
CID 94695229
N-(3-methylpiperidin-4-yl)-3-(propanoylamino)benzamide
CID 120554475
4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229392
N-[3-(1-piperidin-2-ylpropan-2-ylamino)phenyl]propanamide
CID 79537205
3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]-N-propan-2-ylbenzamide
CID 54833731
N-[3-(propanoylamino)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 38043079
3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
N-butan-2-yl-3-[(2-cyclopentylacetyl)amino]benzamide
CID 54786138
3-(cyclopropanecarbonylamino)-N-(6-methylheptan-2-yl)benzamide
CID 51158620
3-(propanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 17309759
N-(3-acetylphenyl)propanamide
CID 903063

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide?
The IUPAC name of N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide (CID 97095254) is N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide?
The canonical SMILES for N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide is CCC(=O)Nc1cccc(C(=O)N[C@H]2CCCC[C@@H]2OCCC(C)C)c1.
What is the InChIKey of N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide?
The InChIKey is RRMMJWCNFXNKMN-OALUTQOASA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-20(24)22-17-9-7-8-16(14-17)21(25)23-18-10-5-6-11-19(18)26-13-12-15(2)3/h7-9,14-15,18-19H,4-6,10-13H2,1-3H3,(H,22,24)(H,23,25)/t18-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide?
N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide has a molecular weight of 360.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-(3-methylbutoxy)cyclohexyl]-3-(propanoylamino)benzamide is sourced from PubChem (CID 97095254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).