3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile

C18H23N3O2 — CID 110797181

IUPAC3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
SMILESCCCCC(=O)N1CCCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H23N3O2/c1-2-3-8-17(22)20-9-5-10-21(12-11-20)18(23)16-7-4-6-15(13-16)14-19/h4,6-7,13H,2-3,5,8-12H2,1H3
InChIKeyMDMZXVAXLZXUNM-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.42
Rot. Bonds4

About 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile

3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile (PubChem CID 110797181) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
PubChem CID110797181
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
SMILESCCCCC(=O)N1CCCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H23N3O2/c1-2-3-8-17(22)20-9-5-10-21(12-11-20)18(23)16-7-4-6-15(13-16)14-19/h4,6-7,13H,2-3,5,8-12H2,1H3
InChIKeyMDMZXVAXLZXUNM-UHFFFAOYSA-N
XLogP2.42
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798444
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
1-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545336

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile?
The IUPAC name of 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile (CID 110797181) is 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile is CCCCC(=O)N1CCCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile?
The InChIKey is MDMZXVAXLZXUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-3-8-17(22)20-9-5-10-21(12-11-20)18(23)16-7-4-6-15(13-16)14-19/h4,6-7,13H,2-3,5,8-12H2,1H3.
What are the key properties of 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile?
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile is sourced from PubChem (CID 110797181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).