2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

C25H29N3O — CID 91595409

IUPAC2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCCC[C@H](NC(=O)C(C#N)=Cc1ccc(N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H29N3O/c1-2-9-24(21-10-5-3-6-11-21)27-25(29)22(19-26)18-20-12-14-23(15-13-20)28-16-7-4-8-17-28/h3,5-6,10-15,18,24H,2,4,7-9,16-17H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyPZZIJTDKJSODGF-DEOSSOPVSA-N
MW387.53 g/mol
LogP5.24
Rot. Bonds7

About 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide

2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 91595409) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
PubChem CID91595409
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
SMILESCCC[C@H](NC(=O)C(C#N)=Cc1ccc(N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H29N3O/c1-2-9-24(21-10-5-3-6-11-21)27-25(29)22(19-26)18-20-12-14-23(15-13-20)28-16-7-4-8-17-28/h3,5-6,10-15,18,24H,2,4,7-9,16-17H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyPZZIJTDKJSODGF-DEOSSOPVSA-N
XLogP5.24
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.24
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
N-butyl-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 4806212
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide (CID 91595409) is 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is CCC[C@H](NC(=O)C(C#N)=Cc1ccc(N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
The InChIKey is PZZIJTDKJSODGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O/c1-2-9-24(21-10-5-3-6-11-21)27-25(29)22(19-26)18-20-12-14-23(15-13-20)28-16-7-4-8-17-28/h3,5-6,10-15,18,24H,2,4,7-9,16-17H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide?
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 387.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 91595409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).