N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide

C15H16N4O2 — CID 76939160

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCc2ccc(C(N)=NO)cc2)n1
InChIInChI=1S/C15H16N4O2/c1-10-3-2-4-13(18-10)15(20)17-9-11-5-7-12(8-6-11)14(16)19-21/h2-8,21H,9H2,1H3,(H2,16,19)(H,17,20)
InChIKeyXMSQXNUQAJUIEY-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.41
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide (PubChem CID 76939160) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
PubChem CID76939160
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NCc2ccc(C(N)=NO)cc2)n1
InChIInChI=1S/C15H16N4O2/c1-10-3-2-4-13(18-10)15(20)17-9-11-5-7-12(8-6-11)14(16)19-21/h2-8,21H,9H2,1H3,(H2,16,19)(H,17,20)
InChIKeyXMSQXNUQAJUIEY-UHFFFAOYSA-N
XLogP1.41
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
4-[[(6-methylpyridine-2-carbonyl)amino]methyl]benzenesulfonyl chloride
CID 43096630
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 76939190
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide
CID 78981160
5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 77005260
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
5-[[(6-methylpyridine-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099042
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
CID 104671989

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide (CID 76939160) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NCc2ccc(C(N)=NO)cc2)n1.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide?
The InChIKey is XMSQXNUQAJUIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10-3-2-4-13(18-10)15(20)17-9-11-5-7-12(8-6-11)14(16)19-21/h2-8,21H,9H2,1H3,(H2,16,19)(H,17,20).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 284.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 76939160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).