(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide

C17H23N3O — CID 108835187

IUPAC(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H23N3O/c1-2-3-7-11-19-14-16(13-18)17(21)20-12-10-15-8-5-4-6-9-15/h4-6,8-9,14,19H,2-3,7,10-12H2,1H3,(H,20,21)/b16-14-
InChIKeyZMAUMGBZFRKGCB-PEZBUJJGSA-N
MW285.39 g/mol
LogP2.53
Rot. Bonds9

About (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide

(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 108835187) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
PubChem CID108835187
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H23N3O/c1-2-3-7-11-19-14-16(13-18)17(21)20-12-10-15-8-5-4-6-9-15/h4-6,8-9,14,19H,2-3,7,10-12H2,1H3,(H,20,21)/b16-14-
InChIKeyZMAUMGBZFRKGCB-PEZBUJJGSA-N
XLogP2.53
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-phenylbutylamino)prop-2-enamide
CID 108854339
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835124
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide (CID 108835187) is (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide is CCCCCN/C=C(/C#N)C(=O)NCCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is ZMAUMGBZFRKGCB-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H23N3O/c1-2-3-7-11-19-14-16(13-18)17(21)20-12-10-15-8-5-4-6-9-15/h4-6,8-9,14,19H,2-3,7,10-12H2,1H3,(H,20,21)/b16-14-.
What are the key properties of (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108835187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).