N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C22H27N3O4 — CID 55390938

IUPACN-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCc1ccc(C(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-5-16-9-11-17(12-10-16)20(14(2)3)24-21(26)15(4)23-22(27)18-7-6-8-19(13-18)25(28)29/h6-15,20H,5H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyJGZFQTGLWATBIE-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.79
Rot. Bonds8

About N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55390938) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55390938
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCc1ccc(C(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C22H27N3O4/c1-5-16-9-11-17(12-10-16)20(14(2)3)24-21(26)15(4)23-22(27)18-7-6-8-19(13-18)25(28)29/h6-15,20H,5H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyJGZFQTGLWATBIE-UHFFFAOYSA-N
XLogP3.79
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 78810785
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
CID 112766153

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55390938) is N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCc1ccc(C(NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is JGZFQTGLWATBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-16-9-11-17(12-10-16)20(14(2)3)24-21(26)15(4)23-22(27)18-7-6-8-19(13-18)25(28)29/h6-15,20H,5H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 397.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55390938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).