2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide

C26H26N4O4 — CID 42755956

IUPAC2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-18(20-7-5-4-6-8-20)27-26(32)23-17-21(12-15-24(23)29(2)3)28-25(31)16-11-19-9-13-22(14-10-19)30(33)34/h4-18H,1-3H3,(H,27,32)(H,28,31)/b16-11+
InChIKeyWQGPTGBCKJCONG-LFIBNONCSA-N
MW458.52 g/mol
LogP4.80
Rot. Bonds8

About 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide

2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 42755956) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID42755956
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-18(20-7-5-4-6-8-20)27-26(32)23-17-21(12-15-24(23)29(2)3)28-25(31)16-11-19-9-13-22(14-10-19)30(33)34/h4-18H,1-3H3,(H,27,32)(H,28,31)/b16-11+
InChIKeyWQGPTGBCKJCONG-LFIBNONCSA-N
XLogP4.80
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 3948039
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
2-(dimethylamino)-5-[(3-methylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 7230440
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 26253532
5-[(3,5-dimethoxybenzoyl)amino]-2-(dimethylamino)-N-(1-phenylethyl)benzamide
CID 42747404
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
2-(dimethylamino)-N-(3-methoxypropyl)-5-(3-phenylprop-2-enoylamino)benzamide
CID 5160037
(E)-N-[3-[acetyl(methyl)amino]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 46761992
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
CID 5152715

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide (CID 42755956) is 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1N(C)C)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is WQGPTGBCKJCONG-LFIBNONCSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-18(20-7-5-4-6-8-20)27-26(32)23-17-21(12-15-24(23)29(2)3)28-25(31)16-11-19-9-13-22(14-10-19)30(33)34/h4-18H,1-3H3,(H,27,32)(H,28,31)/b16-11+.
What are the key properties of 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide?
2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 458.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 42755956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).