dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium

C21H25N4O4+ — CID 7240948

IUPACdimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
SMILESC[NH+](C)CCCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c1-24(2)14-6-13-22-21(27)19(15-16-7-4-3-5-8-16)23-20(26)17-9-11-18(12-10-17)25(28)29/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,22,27)(H,23,26)/p+1/b19-15+
InChIKeyWBHFNDPDFYPRJC-XDJHFCHBSA-O
MW397.46 g/mol
LogP1.02
Rot. Bonds9

About dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium

dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium (PubChem CID 7240948) has the molecular formula C21H25N4O4+ and a molecular weight of 397.46 g/mol. Its IUPAC name is dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
PubChem CID7240948
Molecular FormulaC21H25N4O4+
Molecular Weight397.46 g/mol
Exact Mass397.19
IUPAC Namedimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
SMILESC[NH+](C)CCCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c1-24(2)14-6-13-22-21(27)19(15-16-7-4-3-5-8-16)23-20(26)17-9-11-18(12-10-17)25(28)29/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,22,27)(H,23,26)/p+1/b19-15+
InChIKeyWBHFNDPDFYPRJC-XDJHFCHBSA-O
XLogP1.02
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7033191
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2145911
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium (CID 7240948) is dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium is C[NH+](C)CCCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium?
The InChIKey is WBHFNDPDFYPRJC-XDJHFCHBSA-O. The full InChI is InChI=1S/C21H24N4O4/c1-24(2)14-6-13-22-21(27)19(15-16-7-4-3-5-8-16)23-20(26)17-9-11-18(12-10-17)25(28)29/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,22,27)(H,23,26)/p+1/b19-15+.
What are the key properties of dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium?
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium has a molecular weight of 397.46 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium is sourced from PubChem (CID 7240948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).