1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide

C18H23N3O2 — CID 132597223

IUPAC1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide
SMILESCCCNC(=O)C1CCCCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H23N3O2/c1-2-11-20-17(22)16-6-4-3-5-12-21(16)18(23)15-9-7-14(13-19)8-10-15/h7-10,16H,2-6,11-12H2,1H3,(H,20,22)
InChIKeyAZKBAVCDYQNFHW-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide

1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide (PubChem CID 132597223) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide
PubChem CID132597223
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide
SMILESCCCNC(=O)C1CCCCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H23N3O2/c1-2-11-20-17(22)16-6-4-3-5-12-21(16)18(23)15-9-7-14(13-19)8-10-15/h7-10,16H,2-6,11-12H2,1H3,(H,20,22)
InChIKeyAZKBAVCDYQNFHW-UHFFFAOYSA-N
XLogP2.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
1-benzoyl-N-(3-hydroxy-4-methylpentyl)piperidine-2-carboxamide
CID 111461020
(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
CID 92729966
(2R)-N-butyl-1-[4-[(4-methylbenzoyl)amino]benzoyl]pyrrolidine-2-carboxamide
CID 92729955
(2S)-1-(4-benzamidobenzoyl)-N-butylpyrrolidine-2-carboxamide
CID 92729968
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
1-(cyanomethyl)-N-propylpiperidine-2-carboxamide
CID 10998275

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide?
The IUPAC name of 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide (CID 132597223) is 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide.
What is the SMILES notation for 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide?
The canonical SMILES for 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide is CCCNC(=O)C1CCCCCN1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide?
The InChIKey is AZKBAVCDYQNFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-11-20-17(22)16-6-4-3-5-12-21(16)18(23)15-9-7-14(13-19)8-10-15/h7-10,16H,2-6,11-12H2,1H3,(H,20,22).
What are the key properties of 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide?
1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-N-propylazepane-2-carboxamide is sourced from PubChem (CID 132597223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).