N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C20H21N3O4 — CID 17256737

IUPACN-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4/c1-2-3-13-21-20(25)17-9-4-5-10-18(17)22-19(24)12-11-15-7-6-8-16(14-15)23(26)27/h4-12,14H,2-3,13H2,1H3,(H,21,25)(H,22,24)/b12-11+
InChIKeyXLWHJCOGNMCSBD-VAWYXSNFSA-N
MW367.41 g/mol
LogP3.78
Rot. Bonds8

About N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17256737) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17256737
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O4/c1-2-3-13-21-20(25)17-9-4-5-10-18(17)22-19(24)12-11-15-7-6-8-16(14-15)23(26)27/h4-12,14H,2-3,13H2,1H3,(H,21,25)(H,22,24)/b12-11+
InChIKeyXLWHJCOGNMCSBD-VAWYXSNFSA-N
XLogP3.78
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6020571
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
CID 30336273
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 17256737) is N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is CCCCNC(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is XLWHJCOGNMCSBD-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-3-13-21-20(25)17-9-4-5-10-18(17)22-19(24)12-11-15-7-6-8-16(14-15)23(26)27/h4-12,14H,2-3,13H2,1H3,(H,21,25)(H,22,24)/b12-11+.
What are the key properties of N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 367.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17256737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).