4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C21H23N3O4 — CID 3871088

IUPAC4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C21H23N3O4/c1-14(2)13-22-21(26)19(12-16-5-4-6-18(11-16)24(27)28)23-20(25)17-9-7-15(3)8-10-17/h4-12,14H,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeySVEFGWNCVYRJHX-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.45
Rot. Bonds7

About 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3871088) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3871088
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C21H23N3O4/c1-14(2)13-22-21(26)19(12-16-5-4-6-18(11-16)24(27)28)23-20(25)17-9-7-15(3)8-10-17/h4-12,14H,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeySVEFGWNCVYRJHX-UHFFFAOYSA-N
XLogP3.45
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 7909608
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1375811
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[3-(2-methylpropylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3841509
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3871088) is 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SVEFGWNCVYRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(2)13-22-21(26)19(12-16-5-4-6-18(11-16)24(27)28)23-20(25)17-9-7-15(3)8-10-17/h4-12,14H,13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 381.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3871088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).