6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide

C14H19N7O3 — CID 135439559

IUPAC6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
SMILESNCCNCc1cccc(C(=O)NCCc2nc[nH]c2[N+](=O)[O-])n1
InChIInChI=1S/C14H19N7O3/c15-5-7-16-8-10-2-1-3-12(20-10)14(22)17-6-4-11-13(21(23)24)19-9-18-11/h1-3,9,16H,4-8,15H2,(H,17,22)(H,18,19)
InChIKeyFQFQJLKVHIHVEL-UHFFFAOYSA-N
MW333.35 g/mol
LogP-0.27
Rot. Bonds9

About 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide

6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide (PubChem CID 135439559) has the molecular formula C14H19N7O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
PubChem CID135439559
Molecular FormulaC14H19N7O3
Molecular Weight333.35 g/mol
Exact Mass333.15
IUPAC Name6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
SMILESNCCNCc1cccc(C(=O)NCCc2nc[nH]c2[N+](=O)[O-])n1
InChIInChI=1S/C14H19N7O3/c15-5-7-16-8-10-2-1-3-12(20-10)14(22)17-6-4-11-13(21(23)24)19-9-18-11/h1-3,9,16H,4-8,15H2,(H,17,22)(H,18,19)
InChIKeyFQFQJLKVHIHVEL-UHFFFAOYSA-N
XLogP-0.27
TPSA151.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide (CID 135439559) is 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide is NCCNCc1cccc(C(=O)NCCc2nc[nH]c2[N+](=O)[O-])n1.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide?
The InChIKey is FQFQJLKVHIHVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O3/c15-5-7-16-8-10-2-1-3-12(20-10)14(22)17-6-4-11-13(21(23)24)19-9-18-11/h1-3,9,16H,4-8,15H2,(H,17,22)(H,18,19).
What are the key properties of 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide?
6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 333.35 g/mol, XLogP of -0.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-N-[2-(5-nitro-1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 135439559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).