(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide

C16H21N3O — CID 108833615

IUPAC(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NC(C)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-4-10-18-16(20)15(11-17)12-19-13(2)14-8-6-5-7-9-14/h5-9,12-13,19H,3-4,10H2,1-2H3,(H,18,20)/b15-12-
InChIKeyDDKRYXHQNGINKX-QINSGFPZSA-N
MW271.36 g/mol
LogP2.66
Rot. Bonds7

About (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide

(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide (PubChem CID 108833615) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
PubChem CID108833615
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NC(C)c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-4-10-18-16(20)15(11-17)12-19-13(2)14-8-6-5-7-9-14/h5-9,12-13,19H,3-4,10H2,1-2H3,(H,18,20)/b15-12-
InChIKeyDDKRYXHQNGINKX-QINSGFPZSA-N
XLogP2.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.66
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)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845124
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide (CID 108833615) is (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide is CCCCNC(=O)/C(C#N)=C\NC(C)c1ccccc1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
The InChIKey is DDKRYXHQNGINKX-QINSGFPZSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-4-10-18-16(20)15(11-17)12-19-13(2)14-8-6-5-7-9-14/h5-9,12-13,19H,3-4,10H2,1-2H3,(H,18,20)/b15-12-.
What are the key properties of (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide has a molecular weight of 271.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide is sourced from PubChem (CID 108833615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).