N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide

C20H21N3O4 — CID 1333211

IUPACN-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(N)=O)cc1
InChIInChI=1S/C20H21N3O4/c1-20(2,3)15-9-7-14(8-10-15)19(25)22-17(18(21)24)12-13-5-4-6-16(11-13)23(26)27/h4-12H,1-3H3,(H2,21,24)(H,22,25)
InChIKeyIHUXDQVGAMPPPX-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.15
Rot. Bonds5

About N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide

N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide (PubChem CID 1333211) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
PubChem CID1333211
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(N)=O)cc1
InChIInChI=1S/C20H21N3O4/c1-20(2,3)15-9-7-14(8-10-15)19(25)22-17(18(21)24)12-13-5-4-6-16(11-13)23(26)27/h4-12H,1-3H3,(H2,21,24)(H,22,25)
InChIKeyIHUXDQVGAMPPPX-UHFFFAOYSA-N
XLogP3.15
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.15
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

N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1328040
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
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-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6219749
4-tert-butyl-N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3774184
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
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
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide (CID 1333211) is N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)C(N)=O)cc1.
What is the InChIKey of N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
The InChIKey is IHUXDQVGAMPPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-20(2,3)15-9-7-14(8-10-15)19(25)22-17(18(21)24)12-13-5-4-6-16(11-13)23(26)27/h4-12H,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide?
N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide has a molecular weight of 367.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 1333211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).