N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide

C16H23N3O — CID 165350981

IUPACN-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide
SMILESCCC(C)NC(=O)CC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23N3O/c1-5-12(2)18-16(20)10-14(11-17)13-6-8-15(9-7-13)19(3)4/h6-9,12,14H,5,10H2,1-4H3,(H,18,20)
InChIKeyLQAIJCCXVWFTFY-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.66
Rot. Bonds6

About N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide

N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide (PubChem CID 165350981) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide
PubChem CID165350981
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide
SMILESCCC(C)NC(=O)CC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23N3O/c1-5-12(2)18-16(20)10-14(11-17)13-6-8-15(9-7-13)19(3)4/h6-9,12,14H,5,10H2,1-4H3,(H,18,20)
InChIKeyLQAIJCCXVWFTFY-UHFFFAOYSA-N
XLogP2.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
CID 82115840
3-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82130381
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
1-[4-(dimethylamino)phenyl]-3-[[4-[4-(dimethylamino)phenyl]-4-oxobutan-2-yl]-methylamino]butan-1-one
CID 57211364
N-butan-2-yl-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetamide
CID 3188668
3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
N-butan-2-yl-2-(4-cyano-N-methylanilino)propanamide
CID 55140413
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]propanamide
CID 7496001

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide (CID 165350981) is N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide is CCC(C)NC(=O)CC(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is LQAIJCCXVWFTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-12(2)18-16(20)10-14(11-17)13-6-8-15(9-7-13)19(3)4/h6-9,12,14H,5,10H2,1-4H3,(H,18,20).
What are the key properties of N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide?
N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 273.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 165350981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).