4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide

C18H17N3O4 — CID 38763493

IUPAC4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O4/c1-11-9-16(11)18(23)19-13-7-5-12(6-8-13)17(22)20-14-3-2-4-15(10-14)21(24)25/h2-8,10-11,16H,9H2,1H3,(H,19,23)(H,20,22)/t11-,16-/m0/s1
InChIKeyYNNRXAVHFXCAPU-ZBEGNZNMSA-N
MW339.35 g/mol
LogP3.44
Rot. Bonds5

About 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide

4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide (PubChem CID 38763493) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
PubChem CID38763493
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N3O4/c1-11-9-16(11)18(23)19-13-7-5-12(6-8-13)17(22)20-14-3-2-4-15(10-14)21(24)25/h2-8,10-11,16H,9H2,1H3,(H,19,23)(H,20,22)/t11-,16-/m0/s1
InChIKeyYNNRXAVHFXCAPU-ZBEGNZNMSA-N
XLogP3.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.44
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

4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
N-(2-fluoro-5-nitrophenyl)-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 60528421
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-methyl-4-[(3-nitrophenyl)carbamoylamino]benzamide
CID 17180814
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
2-methyl-4-[[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzoic acid
CID 119240303
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide (CID 38763493) is 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide is C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide?
The InChIKey is YNNRXAVHFXCAPU-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-9-16(11)18(23)19-13-7-5-12(6-8-13)17(22)20-14-3-2-4-15(10-14)21(24)25/h2-8,10-11,16H,9H2,1H3,(H,19,23)(H,20,22)/t11-,16-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide?
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide has a molecular weight of 339.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 38763493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).