2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine

C19H31N7O — CID 110940696

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
SMILESCOCCN/C(=N\Cc1nnc(C)n1C)NCCCN(C)c1ccccc1
InChIInChI=1S/C19H31N7O/c1-16-23-24-18(26(16)3)15-22-19(21-12-14-27-4)20-11-8-13-25(2)17-9-6-5-7-10-17/h5-7,9-10H,8,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyRCCRFRMAYPVBMD-UHFFFAOYSA-N
MW373.51 g/mol
LogP1.33
Rot. Bonds10

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine (PubChem CID 110940696) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
PubChem CID110940696
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
SMILESCOCCN/C(=N\Cc1nnc(C)n1C)NCCCN(C)c1ccccc1
InChIInChI=1S/C19H31N7O/c1-16-23-24-18(26(16)3)15-22-19(21-12-14-27-4)20-11-8-13-25(2)17-9-6-5-7-10-17/h5-7,9-10H,8,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyRCCRFRMAYPVBMD-UHFFFAOYSA-N
XLogP1.33
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 51.33
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': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
1-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 111390865
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194468
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3,3-diphenylpropyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111541337
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methoxyphenyl)methyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111251592
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111751142
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
CID 111321648
methyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255096

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine (CID 110940696) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine is COCCN/C(=N\Cc1nnc(C)n1C)NCCCN(C)c1ccccc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine?
The InChIKey is RCCRFRMAYPVBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O/c1-16-23-24-18(26(16)3)15-22-19(21-12-14-27-4)20-11-8-13-25(2)17-9-6-5-7-10-17/h5-7,9-10H,8,11-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine has a molecular weight of 373.51 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine is sourced from PubChem (CID 110940696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).