N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide

C20H19N3O4 — CID 90550059

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-14-17(7-4-8-18(14)23(26)27)19(24)21-13-5-6-15-9-11-16(12-10-15)20(25)22(2)3/h4,7-12H,13H2,1-3H3,(H,21,24)
InChIKeyHFRSZBATAMQTAH-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.39
Rot. Bonds4

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide (PubChem CID 90550059) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
PubChem CID90550059
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-14-17(7-4-8-18(14)23(26)27)19(24)21-13-5-6-15-9-11-16(12-10-15)20(25)22(2)3/h4,7-12H,13H2,1-3H3,(H,21,24)
InChIKeyHFRSZBATAMQTAH-UHFFFAOYSA-N
XLogP2.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

2-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]-3-nitrobenzamide
CID 90550335
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide (CID 90550059) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide?
The InChIKey is HFRSZBATAMQTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14-17(7-4-8-18(14)23(26)27)19(24)21-13-5-6-15-9-11-16(12-10-15)20(25)22(2)3/h4,7-12H,13H2,1-3H3,(H,21,24).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide has a molecular weight of 365.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 90550059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).