N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide

C13H14N4O4 — CID 49430481

IUPACN-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
SMILESC#CCNC(=O)CNc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-3-6-15-12(18)8-16-10-5-4-9(13(19)14-2)7-11(10)17(20)21/h1,4-5,7,16H,6,8H2,2H3,(H,14,19)(H,15,18)
InChIKeyRCNALFUHPNTXHX-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.12
Rot. Bonds6

About N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide

N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide (PubChem CID 49430481) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
PubChem CID49430481
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
SMILESC#CCNC(=O)CNc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-3-6-15-12(18)8-16-10-5-4-9(13(19)14-2)7-11(10)17(20)21/h1,4-5,7,16H,6,8H2,2H3,(H,14,19)(H,15,18)
InChIKeyRCNALFUHPNTXHX-UHFFFAOYSA-N
XLogP0.12
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-nitroanilino)-N-prop-2-ynylacetamide
CID 47401063
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 86796144
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide (CID 49430481) is N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide is C#CCNC(=O)CNc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide?
The InChIKey is RCNALFUHPNTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-3-6-15-12(18)8-16-10-5-4-9(13(19)14-2)7-11(10)17(20)21/h1,4-5,7,16H,6,8H2,2H3,(H,14,19)(H,15,18).
What are the key properties of N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide?
N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide has a molecular weight of 290.28 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide is sourced from PubChem (CID 49430481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).