4-(dipentylamino)-3-oxo-2-phenylbutanenitrile

C20H30N2O — CID 19245457

IUPAC4-(dipentylamino)-3-oxo-2-phenylbutanenitrile
SMILESCCCCCN(CCCCC)CC(=O)C(C#N)c1ccccc1
InChIInChI=1S/C20H30N2O/c1-3-5-10-14-22(15-11-6-4-2)17-20(23)19(16-21)18-12-8-7-9-13-18/h7-9,12-13,19H,3-6,10-11,14-15,17H2,1-2H3
InChIKeyACTGGFBOEOVRJB-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.55
Rot. Bonds12

About 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile

4-(dipentylamino)-3-oxo-2-phenylbutanenitrile (PubChem CID 19245457) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(dipentylamino)-3-oxo-2-phenylbutanenitrile
PubChem CID19245457
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name4-(dipentylamino)-3-oxo-2-phenylbutanenitrile
SMILESCCCCCN(CCCCC)CC(=O)C(C#N)c1ccccc1
InChIInChI=1S/C20H30N2O/c1-3-5-10-14-22(15-11-6-4-2)17-20(23)19(16-21)18-12-8-7-9-13-18/h7-9,12-13,19H,3-6,10-11,14-15,17H2,1-2H3
InChIKeyACTGGFBOEOVRJB-UHFFFAOYSA-N
XLogP4.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-methyl-N-pentyl-2-phenylacetamide
CID 62877008
N-(2-amino-2-oxoethyl)-N-butyl-2-cyano-2-phenylacetamide
CID 62878068
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
2-cyano-N-[2-(dimethylamino)-2-oxoethyl]-2-phenyl-N-propylacetamide
CID 62878774
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-cyano-N-ethyl-2-phenylacetamide
CID 62877347
2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743
2-cyano-N-methyl-N-pentan-3-yl-2-phenylacetamide
CID 62877708

Frequently Asked Questions

What is the IUPAC name of 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile (CID 19245457) is 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile is CCCCCN(CCCCC)CC(=O)C(C#N)c1ccccc1.
What is the InChIKey of 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile?
The InChIKey is ACTGGFBOEOVRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-5-10-14-22(15-11-6-4-2)17-20(23)19(16-21)18-12-8-7-9-13-18/h7-9,12-13,19H,3-6,10-11,14-15,17H2,1-2H3.
What are the key properties of 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile?
4-(dipentylamino)-3-oxo-2-phenylbutanenitrile has a molecular weight of 314.47 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylamino)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 19245457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).