2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide

C15H19N5O3 — CID 89334527

IUPAC2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide
SMILESCNc1cc(C#CCN2CCNCC2)c([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C15H19N5O3/c1-17-13-9-11(3-2-6-19-7-4-18-5-8-19)14(20(22)23)10-12(13)15(16)21/h9-10,17-18H,4-8H2,1H3,(H2,16,21)
InChIKeyKTJGRWUZICHHSE-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.01
Rot. Bonds4

About 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide

2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide (PubChem CID 89334527) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide
PubChem CID89334527
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide
SMILESCNc1cc(C#CCN2CCNCC2)c([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C15H19N5O3/c1-17-13-9-11(3-2-6-19-7-4-18-5-8-19)14(20(22)23)10-12(13)15(16)21/h9-10,17-18H,4-8H2,1H3,(H2,16,21)
InChIKeyKTJGRWUZICHHSE-UHFFFAOYSA-N
XLogP-0.01
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide (CID 89334527) is 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide is CNc1cc(C#CCN2CCNCC2)c([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide?
The InChIKey is KTJGRWUZICHHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-17-13-9-11(3-2-6-19-7-4-18-5-8-19)14(20(22)23)10-12(13)15(16)21/h9-10,17-18H,4-8H2,1H3,(H2,16,21).
What are the key properties of 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide?
2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide has a molecular weight of 317.35 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-4-(3-piperazin-1-ylprop-1-ynyl)benzamide is sourced from PubChem (CID 89334527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).