4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide

C19H21N3O — CID 16889856

IUPAC4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
SMILESCN(C)c1ccc(CCCNC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-22(2)18-11-7-15(8-12-18)4-3-13-21-19(23)17-9-5-16(14-20)6-10-17/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyXBLGSRXAKQYTMO-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.99
Rot. Bonds6

About 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide

4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide (PubChem CID 16889856) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
PubChem CID16889856
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
SMILESCN(C)c1ccc(CCCNC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H21N3O/c1-22(2)18-11-7-15(8-12-18)4-3-13-21-19(23)17-9-5-16(14-20)6-10-17/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyXBLGSRXAKQYTMO-UHFFFAOYSA-N
XLogP2.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 27647106
4-[3-[4-(dimethylamino)phenyl]propyl]benzonitrile
CID 71380052
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]benzamide
CID 46424122
4-cyano-N-decylbenzamide
CID 14179073
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889854
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
4-(dimethylamino)-N-heptylbenzamide
CID 86046283
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide?
The IUPAC name of 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide (CID 16889856) is 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide.
What is the SMILES notation for 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide?
The canonical SMILES for 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide is CN(C)c1ccc(CCCNC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide?
The InChIKey is XBLGSRXAKQYTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-22(2)18-11-7-15(8-12-18)4-3-13-21-19(23)17-9-5-16(14-20)6-10-17/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide?
4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide has a molecular weight of 307.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide is sourced from PubChem (CID 16889856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).