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

C18H16N4O3 — CID 108816487

IUPAC(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-13(14-7-3-2-4-8-14)20-12-15(11-19)18(23)21-16-9-5-6-10-17(16)22(24)25/h2-10,12-13,20H,1H3,(H,21,23)/b15-12-
InChIKeyDSAVZRVQBBYEAZ-QINSGFPZSA-N
MW336.35 g/mol
LogP3.29
Rot. Bonds6

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

(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide (PubChem CID 108816487) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
PubChem CID108816487
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16N4O3/c1-13(14-7-3-2-4-8-14)20-12-15(11-19)18(23)21-16-9-5-6-10-17(16)22(24)25/h2-10,12-13,20H,1H3,(H,21,23)/b15-12-
InChIKeyDSAVZRVQBBYEAZ-QINSGFPZSA-N
XLogP3.29
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-2-cyano-N-(2-nitrophenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108816533
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845414
4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819097
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816647
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821357

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide (CID 108816487) is (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide is CC(N/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide?
The InChIKey is DSAVZRVQBBYEAZ-QINSGFPZSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-13(14-7-3-2-4-8-14)20-12-15(11-19)18(23)21-16-9-5-6-10-17(16)22(24)25/h2-10,12-13,20H,1H3,(H,21,23)/b15-12-.
What are the key properties of (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide is sourced from PubChem (CID 108816487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).