(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C17H21N3O — CID 108862190

IUPAC(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/NCCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H21N3O/c18-13-16(17(21)20-11-5-2-6-12-20)14-19-10-9-15-7-3-1-4-8-15/h1,3-4,7-8,14,19H,2,5-6,9-12H2/b16-14-
InChIKeyXTQQJVQONPEUTE-PEZBUJJGSA-N
MW283.38 g/mol
LogP2.24
Rot. Bonds5

About (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862190) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862190
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/NCCc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H21N3O/c18-13-16(17(21)20-11-5-2-6-12-20)14-19-10-9-15-7-3-1-4-8-15/h1,3-4,7-8,14,19H,2,5-6,9-12H2/b16-14-
InChIKeyXTQQJVQONPEUTE-PEZBUJJGSA-N
XLogP2.24
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.24
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)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(3-phenylpropylamino)prop-2-enenitrile
CID 108832789
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-hydroxypropylamino)prop-2-enenitrile
CID 108861571
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
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-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862190) is (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/NCCc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is XTQQJVQONPEUTE-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H21N3O/c18-13-16(17(21)20-11-5-2-6-12-20)14-19-10-9-15-7-3-1-4-8-15/h1,3-4,7-8,14,19H,2,5-6,9-12H2/b16-14-.
What are the key properties of (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 283.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).