2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide

C17H15N3O4 — CID 91660232

IUPAC2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide
SMILESC#CCOc1ccc(N(C)C(=O)c2c(N)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-3-11-24-13-9-7-12(8-10-13)19(2)17(21)16-14(18)5-4-6-15(16)20(22)23/h1,4-10H,11,18H2,2H3
InChIKeyDPFZLVKWRGZYFQ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.47
Rot. Bonds5

About 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide

2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide (PubChem CID 91660232) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide.

Molecular Properties

Compound Name2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide
PubChem CID91660232
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide
SMILESC#CCOc1ccc(N(C)C(=O)c2c(N)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-3-11-24-13-9-7-12(8-10-13)19(2)17(21)16-14(18)5-4-6-15(16)20(22)23/h1,4-10H,11,18H2,2H3
InChIKeyDPFZLVKWRGZYFQ-UHFFFAOYSA-N
XLogP2.47
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
CID 86900039
3-bromo-N-methyl-N-(4-prop-2-ynoxyphenyl)pyridine-2-carboxamide
CID 100624954
3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86954216
N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 84587409
N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 84593484
potassium 2-amino-6-nitrobenzoate
CID 71764475
N-(4-hydroxyphenyl)-N,2-dimethyl-3-nitrobenzamide
CID 28739109
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 86900019
1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 86939389
N-methyl-2-phenyl-N-(4-prop-2-ynoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 86900012
N-(4-aminophenyl)-2,6-dichloro-N-methyl-3-nitrobenzamide
CID 140860131
2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
CID 110016581

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide?
The IUPAC name of 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide (CID 91660232) is 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide.
What is the SMILES notation for 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide?
The canonical SMILES for 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide is C#CCOc1ccc(N(C)C(=O)c2c(N)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide?
The InChIKey is DPFZLVKWRGZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-3-11-24-13-9-7-12(8-10-13)19(2)17(21)16-14(18)5-4-6-15(16)20(22)23/h1,4-10H,11,18H2,2H3.
What are the key properties of 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide?
2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide has a molecular weight of 325.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide is sourced from PubChem (CID 91660232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).