N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide

C21H22N4O3 — CID 55725992

IUPACN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O3/c1-23(2)12-13-24(16-19-8-6-18(15-22)7-9-19)21(26)11-10-17-4-3-5-20(14-17)25(27)28/h3-11,14H,12-13,16H2,1-2H3
InChIKeyVSTULIOBXBYUPA-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.07
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 55725992) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID55725992
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O3/c1-23(2)12-13-24(16-19-8-6-18(15-22)7-9-19)21(26)11-10-17-4-3-5-20(14-17)25(27)28/h3-11,14H,12-13,16H2,1-2H3
InChIKeyVSTULIOBXBYUPA-UHFFFAOYSA-N
XLogP3.07
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 60574064
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
CID 68563399
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876
(E)-3-(4-cyanophenyl)-N-[(4-methoxyphenyl)methyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 152921373
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(E)-N-methyl-N-[(2-methylphenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34941873
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 4780869
N-[2-[(4-cyanophenyl)methyl-propylamino]-2-oxoethyl]-3-nitrobenzamide
CID 55594586

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 55725992) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide is CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VSTULIOBXBYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-23(2)12-13-24(16-19-8-6-18(15-22)7-9-19)21(26)11-10-17-4-3-5-20(14-17)25(27)28/h3-11,14H,12-13,16H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 55725992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).