N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C19H25N3O — CID 4806212

IUPACN-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H25N3O/c1-2-3-11-21-19(23)17(15-20)14-16-7-9-18(10-8-16)22-12-5-4-6-13-22/h7-10,14H,2-6,11-13H2,1H3,(H,21,23)
InChIKeyHFRSBDVXDBRHAE-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.50
Rot. Bonds6

About N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide

N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 4806212) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID4806212
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H25N3O/c1-2-3-11-21-19(23)17(15-20)14-16-7-9-18(10-8-16)22-12-5-4-6-13-22/h7-10,14H,2-6,11-13H2,1H3,(H,21,23)
InChIKeyHFRSBDVXDBRHAE-UHFFFAOYSA-N
XLogP3.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
(Z)-N-butyl-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108833760
N-butyl-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108505148
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 4806212) is N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide is CCCCNC(=O)C(C#N)=Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is HFRSBDVXDBRHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-2-3-11-21-19(23)17(15-20)14-16-7-9-18(10-8-16)22-12-5-4-6-13-22/h7-10,14H,2-6,11-13H2,1H3,(H,21,23).
What are the key properties of N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 311.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4806212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).