N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide

C18H21N7O — CID 111013075

IUPACN-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C18H21N7O/c1-19-17(26)14-8-6-13(7-9-14)11-21-18(20-2)22-12-16-24-23-15-5-3-4-10-25(15)16/h3-10H,11-12H2,1-2H3,(H,19,26)(H2,20,21,22)
InChIKeySSSOJWNXYSAVBY-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.95
Rot. Bonds5

About N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide

N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111013075) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111013075
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC NameN-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(=O)NC)cc1)NCc1nnc2ccccn12
InChIInChI=1S/C18H21N7O/c1-19-17(26)14-8-6-13(7-9-14)11-21-18(20-2)22-12-16-24-23-15-5-3-4-10-25(15)16/h3-10H,11-12H2,1-2H3,(H,19,26)(H2,20,21,22)
InChIKeySSSOJWNXYSAVBY-UHFFFAOYSA-N
XLogP0.95
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
ethyl 4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111013274
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015097
4-(acetamidomethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31282713
1-[(4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014902
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791499
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111791481
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111015213

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide (CID 111013075) is N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(=O)NC)cc1)NCc1nnc2ccccn12.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is SSSOJWNXYSAVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-19-17(26)14-8-6-13(7-9-14)11-21-18(20-2)22-12-16-24-23-15-5-3-4-10-25(15)16/h3-10H,11-12H2,1-2H3,(H,19,26)(H2,20,21,22).
What are the key properties of N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 351.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111013075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).