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

C16H25N7O — CID 111015213

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCc1nnc2ccccn12
InChIInChI=1S/C16H25N7O/c1-16(2,3)14(24)18-8-9-19-15(17-4)20-11-13-22-21-12-7-5-6-10-23(12)13/h5-7,10H,8-9,11H2,1-4H3,(H,18,24)(H2,17,19,20)
InChIKeyBQVQEBGCCOKSBJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.56
Rot. Bonds5

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

2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111015213) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
PubChem CID111015213
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCc1nnc2ccccn12
InChIInChI=1S/C16H25N7O/c1-16(2,3)14(24)18-8-9-19-15(17-4)20-11-13-22-21-12-7-5-6-10-23(12)13/h5-7,10H,8-9,11H2,1-4H3,(H,18,24)(H2,17,19,20)
InChIKeyBQVQEBGCCOKSBJ-UHFFFAOYSA-N
XLogP0.56
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016521
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
2-methyl-1-[2-(N-methylanilino)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016143
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111559030
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111578206
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013485
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013844
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide (CID 111015213) is 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)(C)C)NCc1nnc2ccccn12.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is BQVQEBGCCOKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-16(2,3)14(24)18-8-9-19-15(17-4)20-11-13-22-21-12-7-5-6-10-23(12)13/h5-7,10H,8-9,11H2,1-4H3,(H,18,24)(H2,17,19,20).
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 331.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111015213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).