(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C25H25N3O3 — CID 42706267

IUPAC(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-26(2)23-13-10-22(11-14-23)19-27(18-21-6-4-3-5-7-21)25(29)17-12-20-8-15-24(16-9-20)28(30)31/h3-17H,18-19H2,1-2H3/b17-12+
InChIKeyPBQYTCKEHNAJHR-SFQUDFHCSA-N
MW415.49 g/mol
LogP4.90
Rot. Bonds8

About (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42706267) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42706267
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H25N3O3/c1-26(2)23-13-10-22(11-14-23)19-27(18-21-6-4-3-5-7-21)25(29)17-12-20-8-15-24(16-9-20)28(30)31/h3-17H,18-19H2,1-2H3/b17-12+
InChIKeyPBQYTCKEHNAJHR-SFQUDFHCSA-N
XLogP4.90
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6071450
4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71925142
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 18286259
(E)-N-benzyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylprop-2-enamide
CID 83279134
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
(E)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-3-(4-nitrophenyl)prop-2-enamide
CID 92909438
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053
N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 1060850
(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 42706267) is (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide is CN(C)c1ccc(CN(Cc2ccccc2)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PBQYTCKEHNAJHR-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-26(2)23-13-10-22(11-14-23)19-27(18-21-6-4-3-5-7-21)25(29)17-12-20-8-15-24(16-9-20)28(30)31/h3-17H,18-19H2,1-2H3/b17-12+.
What are the key properties of (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 415.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42706267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).