1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C21H37N7 — CID 119158447

IUPAC1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESC/N=C(\NCC1CCCN1CC1CCCCC1)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C21H37N7/c1-16-24-20-11-10-18(15-28(20)26-16)25-21(22-2)23-13-19-9-6-12-27(19)14-17-7-4-3-5-8-17/h17-19H,3-15H2,1-2H3,(H2,22,23,25)
InChIKeyTWYLFTZJXUIWKT-UHFFFAOYSA-N
MW387.58 g/mol
LogP2.11
Rot. Bonds5

About 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 119158447) has the molecular formula C21H37N7 and a molecular weight of 387.58 g/mol. Its IUPAC name is 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
PubChem CID119158447
Molecular FormulaC21H37N7
Molecular Weight387.58 g/mol
Exact Mass387.31
IUPAC Name1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESC/N=C(\NCC1CCCN1CC1CCCCC1)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C21H37N7/c1-16-24-20-11-10-18(15-28(20)26-16)25-21(22-2)23-13-19-9-6-12-27(19)14-17-7-4-3-5-8-17/h17-19H,3-15H2,1-2H3,(H2,22,23,25)
InChIKeyTWYLFTZJXUIWKT-UHFFFAOYSA-N
XLogP2.11
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119158570
2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119153970
2-methyl-1-[(1-methylpyrrol-2-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119155152
2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111978280
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405609
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158551
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109395191
1-cyclohexyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 110958674
1-cyclohexyl-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758792
2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119158554
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111919434

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The IUPAC name of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 119158447) is 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.
What is the SMILES notation for 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The canonical SMILES for 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is C/N=C(\NCC1CCCN1CC1CCCCC1)NC1CCc2nc(C)nn2C1.
What is the InChIKey of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The InChIKey is TWYLFTZJXUIWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7/c1-16-24-20-11-10-18(15-28(20)26-16)25-21(22-2)23-13-19-9-6-12-27(19)14-17-7-4-3-5-8-17/h17-19H,3-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 387.58 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 119158447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).