2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide

C19H17N3O4 — CID 90550335

IUPAC2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H17N3O4/c1-13-15(10-5-11-17(13)22(25)26)19(24)21-12-6-8-14-7-3-4-9-16(14)18(23)20-2/h3-5,7,9-11H,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyXRBDPUCZVUEITM-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide

2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide (PubChem CID 90550335) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
PubChem CID90550335
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H17N3O4/c1-13-15(10-5-11-17(13)22(25)26)19(24)21-12-6-8-14-7-3-4-9-16(14)18(23)20-2/h3-5,7,9-11H,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyXRBDPUCZVUEITM-UHFFFAOYSA-N
XLogP2.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.04
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
CID 90550059
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
3-methoxy-1-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550436
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 90550228
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
CID 33338693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide (CID 90550335) is 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide is CNC(=O)c1ccccc1C#CCNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide?
The InChIKey is XRBDPUCZVUEITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13-15(10-5-11-17(13)22(25)26)19(24)21-12-6-8-14-7-3-4-9-16(14)18(23)20-2/h3-5,7,9-11H,12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide?
2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide has a molecular weight of 351.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide is sourced from PubChem (CID 90550335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).