5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide

C15H16N4O2 — CID 77005260

IUPAC5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc(C(N)=NO)cn2)c1
InChIInChI=1S/C15H16N4O2/c1-10-3-2-4-11(7-10)8-18-15(20)13-6-5-12(9-17-13)14(16)19-21/h2-7,9,21H,8H2,1H3,(H2,16,19)(H,18,20)
InChIKeyJIMCTDNBTMDAAV-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.41
Rot. Bonds4

About 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide

5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 77005260) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
PubChem CID77005260
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc(C(N)=NO)cn2)c1
InChIInChI=1S/C15H16N4O2/c1-10-3-2-4-11(7-10)8-18-15(20)13-6-5-12(9-17-13)14(16)19-21/h2-7,9,21H,8H2,1H3,(H2,16,19)(H,18,20)
InChIKeyJIMCTDNBTMDAAV-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

5-carbamothioyl-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 63748833
5-(N'-hydroxycarbamimidoyl)-N-(3-methylphenyl)pyridine-2-carboxamide
CID 77005091
5-(4-methylanilino)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 109188420
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
N-(2,4-dimethylphenyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005087
5-(2,6-dimethylanilino)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 109188428
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 115991433
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
N-[(3-methylphenyl)methyl]-5-(2-phenylethylamino)pyridine-2-carboxamide
CID 109188383
5-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide
CID 62959335

Frequently Asked Questions

What is the IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide (CID 77005260) is 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide is Cc1cccc(CNC(=O)c2ccc(C(N)=NO)cn2)c1.
What is the InChIKey of 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
The InChIKey is JIMCTDNBTMDAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10-3-2-4-11(7-10)8-18-15(20)13-6-5-12(9-17-13)14(16)19-21/h2-7,9,21H,8H2,1H3,(H2,16,19)(H,18,20).
What are the key properties of 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide?
5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-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 5-(N'-hydroxycarbamimidoyl)-N-[(3-methylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 77005260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).