N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

C20H21N3O4 — CID 37003737

IUPACN-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-14(2)13-21-20(25)17-5-3-4-6-18(17)22-19(24)12-9-15-7-10-16(11-8-15)23(26)27/h3-12,14H,13H2,1-2H3,(H,21,25)(H,22,24)/b12-9+
InChIKeyUISICQVRFOJZOS-FMIVXFBMSA-N
MW367.41 g/mol
LogP3.63
Rot. Bonds7

About N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 37003737) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID37003737
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-14(2)13-21-20(25)17-5-3-4-6-18(17)22-19(24)12-9-15-7-10-16(11-8-15)23(26)27/h3-12,14H,13H2,1-2H3,(H,21,25)(H,22,24)/b12-9+
InChIKeyUISICQVRFOJZOS-FMIVXFBMSA-N
XLogP3.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.63
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-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 26253532
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
CID 34731348
N-(2-methylpropyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 18089963
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 37003737) is N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is CC(C)CNC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is UISICQVRFOJZOS-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14(2)13-21-20(25)17-5-3-4-6-18(17)22-19(24)12-9-15-7-10-16(11-8-15)23(26)27/h3-12,14H,13H2,1-2H3,(H,21,25)(H,22,24)/b12-9+.
What are the key properties of N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 367.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 37003737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).