N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide

C22H31N5O2 — CID 135512348

IUPACN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
SMILESCN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1
InChIInChI=1S/C22H31N5O2/c1-26(14-7-15-27(2)18-19-8-4-3-5-9-19)13-6-12-23-22(28)20-10-11-21(17-25-29)24-16-20/h3-5,8-11,16-17,29H,6-7,12-15,18H2,1-2H3,(H,23,28)/b25-17+
InChIKeyZGWMOSSZJKBYAW-KOEQRZSOSA-N
MW397.52 g/mol
LogP2.46
Rot. Bonds12

About N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide

N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide (PubChem CID 135512348) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
PubChem CID135512348
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
SMILESCN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1
InChIInChI=1S/C22H31N5O2/c1-26(14-7-15-27(2)18-19-8-4-3-5-9-19)13-6-12-23-22(28)20-10-11-21(17-25-29)24-16-20/h3-5,8-11,16-17,29H,6-7,12-15,18H2,1-2H3,(H,23,28)/b25-17+
InChIKeyZGWMOSSZJKBYAW-KOEQRZSOSA-N
XLogP2.46
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide (CID 135512348) is N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide is CN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1.
What is the InChIKey of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide?
The InChIKey is ZGWMOSSZJKBYAW-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-26(14-7-15-27(2)18-19-8-4-3-5-9-19)13-6-12-23-22(28)20-10-11-21(17-25-29)24-16-20/h3-5,8-11,16-17,29H,6-7,12-15,18H2,1-2H3,(H,23,28)/b25-17+.
What are the key properties of N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide?
N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[benzyl(methyl)amino]propyl-methylamino]propyl]-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide is sourced from PubChem (CID 135512348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).