(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide

C19H25N3O — CID 108840126

IUPAC(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NC1CCCCCC1)c1ccccc1
InChIInChI=1S/C19H25N3O/c1-15(16-9-5-4-6-10-16)22-19(23)17(13-20)14-21-18-11-7-2-3-8-12-18/h4-6,9-10,14-15,18,21H,2-3,7-8,11-12H2,1H3,(H,22,23)/b17-14-
InChIKeyXFXUAZADKTURNX-VKAVYKQESA-N
MW311.43 g/mol
LogP3.58
Rot. Bonds5

About (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide

(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 108840126) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide
PubChem CID108840126
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NC1CCCCCC1)c1ccccc1
InChIInChI=1S/C19H25N3O/c1-15(16-9-5-4-6-10-16)22-19(23)17(13-20)14-21-18-11-7-2-3-8-12-18/h4-6,9-10,14-15,18,21H,2-3,7-8,11-12H2,1H3,(H,22,23)/b17-14-
InChIKeyXFXUAZADKTURNX-VKAVYKQESA-N
XLogP3.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-3-[(2-methylcyclohexyl)amino]-N-(1-phenylethyl)prop-2-enamide
CID 108840058
(Z)-2-cyano-3-(cyclopentylamino)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820576
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108848582
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(E)-2-cyano-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(1-phenylethyl)prop-2-enamide
CID 166404368
(Z)-3-(benzhydrylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835462
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide (CID 108840126) is (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C\NC1CCCCCC1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is XFXUAZADKTURNX-VKAVYKQESA-N. The full InChI is InChI=1S/C19H25N3O/c1-15(16-9-5-4-6-10-16)22-19(23)17(13-20)14-21-18-11-7-2-3-8-12-18/h4-6,9-10,14-15,18,21H,2-3,7-8,11-12H2,1H3,(H,22,23)/b17-14-.
What are the key properties of (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 311.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(cycloheptylamino)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108840126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).