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

C23H32N8 — CID 111194468

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCCN(C)c2ccccc2)NCCc2ccccn2)n1C
InChIInChI=1S/C23H32N8/c1-19-28-29-22(31(19)3)18-27-23(26-16-13-20-10-7-8-14-24-20)25-15-9-17-30(2)21-11-5-4-6-12-21/h4-8,10-12,14H,9,13,15-18H2,1-3H3,(H2,25,26,27)
InChIKeyPUJLLPWUSGWSLT-UHFFFAOYSA-N
MW420.57 g/mol
LogP2.32
Rot. Bonds10

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111194468) has the molecular formula C23H32N8 and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111194468
Molecular FormulaC23H32N8
Molecular Weight420.57 g/mol
Exact Mass420.27
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCCN(C)c2ccccc2)NCCc2ccccn2)n1C
InChIInChI=1S/C23H32N8/c1-19-28-29-22(31(19)3)18-27-23(26-16-13-20-10-7-8-14-24-20)25-15-9-17-30(2)21-11-5-4-6-12-21/h4-8,10-12,14H,9,13,15-18H2,1-3H3,(H2,25,26,27)
InChIKeyPUJLLPWUSGWSLT-UHFFFAOYSA-N
XLogP2.32
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 52.32
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'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135232
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-[3-(N-methylanilino)propyl]guanidine
CID 110940696
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
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-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111349126
1-ethyl-3-[4-(N-methylanilino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110967658
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-hydroxy-N-[3-(N-methylanilino)propyl]piperidine-1-carboximidamide
CID 111321648
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-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine
CID 111375854
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111194468) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine is Cc1nnc(C/N=C(/NCCCN(C)c2ccccc2)NCCc2ccccn2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is PUJLLPWUSGWSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8/c1-19-28-29-22(31(19)3)18-27-23(26-16-13-20-10-7-8-14-24-20)25-15-9-17-30(2)21-11-5-4-6-12-21/h4-8,10-12,14H,9,13,15-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 420.57 g/mol, XLogP of 2.32, 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-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111194468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).