(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile

C20H27N3O — CID 108832048

IUPAC(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\NCCCCc2ccccc2)CC1
InChIInChI=1S/C20H27N3O/c1-17-10-13-23(14-11-17)20(24)19(15-21)16-22-12-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3/b19-16-
InChIKeyDHIWDRTWAUJPBC-MNDPQUGUSA-N
MW325.46 g/mol
LogP3.26
Rot. Bonds7

About (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile

(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile (PubChem CID 108832048) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
PubChem CID108832048
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\NCCCCc2ccccc2)CC1
InChIInChI=1S/C20H27N3O/c1-17-10-13-23(14-11-17)20(24)19(15-21)16-22-12-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3/b19-16-
InChIKeyDHIWDRTWAUJPBC-MNDPQUGUSA-N
XLogP3.26
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(3-phenylpropylamino)prop-2-enenitrile
CID 108832789
N-[2-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108838268
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069
N-[3-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propyl]formamide
CID 108861617
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108831824
4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide
CID 108831935

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile (CID 108832048) is (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile is CC1CCN(C(=O)/C(C#N)=C\NCCCCc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile?
The InChIKey is DHIWDRTWAUJPBC-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H27N3O/c1-17-10-13-23(14-11-17)20(24)19(15-21)16-22-12-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,16-17,22H,5-6,9-14H2,1H3/b19-16-.
What are the key properties of (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile?
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile has a molecular weight of 325.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile is sourced from PubChem (CID 108832048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).