N-butyl-2-[(4-cyanophenyl)methylamino]propanamide

C15H21N3O — CID 54936803

IUPACN-butyl-2-[(4-cyanophenyl)methylamino]propanamide
SMILESCCCCNC(=O)C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H21N3O/c1-3-4-9-17-15(19)12(2)18-11-14-7-5-13(10-16)6-8-14/h5-8,12,18H,3-4,9,11H2,1-2H3,(H,17,19)
InChIKeyZHABAOAYHFWQCI-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.95
Rot. Bonds7

About N-butyl-2-[(4-cyanophenyl)methylamino]propanamide

N-butyl-2-[(4-cyanophenyl)methylamino]propanamide (PubChem CID 54936803) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-butyl-2-[(4-cyanophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-cyanophenyl)methylamino]propanamide
PubChem CID54936803
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-butyl-2-[(4-cyanophenyl)methylamino]propanamide
SMILESCCCCNC(=O)C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H21N3O/c1-3-4-9-17-15(19)12(2)18-11-14-7-5-13(10-16)6-8-14/h5-8,12,18H,3-4,9,11H2,1-2H3,(H,17,19)
InChIKeyZHABAOAYHFWQCI-UHFFFAOYSA-N
XLogP1.95
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903
2-[[2-(4-cyanophenyl)acetyl]amino]-N-propylpropanamide
CID 62404547
2-[(4-iodophenyl)methylamino]-N-propylpropanamide
CID 65477779
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
2-[(4-acetamidophenyl)methylamino]-N-propylpropanamide
CID 43224047
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711
N-butyl-2-[(5-methylthiophen-2-yl)methylamino]propanamide
CID 61067131
2-[(4-methylsulfonylphenyl)methylamino]-N-propylpropanamide
CID 61068547
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
2-[(2-cyano-4-pyridinyl)methylamino]-N-propylpropanamide
CID 63883092
4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-cyanophenyl)methylamino]propanamide?
The IUPAC name of N-butyl-2-[(4-cyanophenyl)methylamino]propanamide (CID 54936803) is N-butyl-2-[(4-cyanophenyl)methylamino]propanamide.
What is the SMILES notation for N-butyl-2-[(4-cyanophenyl)methylamino]propanamide?
The canonical SMILES for N-butyl-2-[(4-cyanophenyl)methylamino]propanamide is CCCCNC(=O)C(C)NCc1ccc(C#N)cc1.
What is the InChIKey of N-butyl-2-[(4-cyanophenyl)methylamino]propanamide?
The InChIKey is ZHABAOAYHFWQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-4-9-17-15(19)12(2)18-11-14-7-5-13(10-16)6-8-14/h5-8,12,18H,3-4,9,11H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-2-[(4-cyanophenyl)methylamino]propanamide?
N-butyl-2-[(4-cyanophenyl)methylamino]propanamide has a molecular weight of 259.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-cyanophenyl)methylamino]propanamide is sourced from PubChem (CID 54936803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).