1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

C25H37N7 — CID 111996137

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C25H37N7/c1-20-8-7-9-23(29-20)32-16-11-22(12-17-32)30-25(26-2)28-19-21-10-13-27-24(18-21)31-14-5-3-4-6-15-31/h7-10,13,18,22H,3-6,11-12,14-17,19H2,1-2H3,(H2,26,28,30)
InChIKeyLSXVZRKSOIHWMP-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.50
Rot. Bonds5

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (PubChem CID 111996137) has the molecular formula C25H37N7 and a molecular weight of 435.62 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
PubChem CID111996137
Molecular FormulaC25H37N7
Molecular Weight435.62 g/mol
Exact Mass435.31
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C25H37N7/c1-20-8-7-9-23(29-20)32-16-11-22(12-17-32)30-25(26-2)28-19-21-10-13-27-24(18-21)31-14-5-3-4-6-15-31/h7-10,13,18,22H,3-6,11-12,14-17,19H2,1-2H3,(H2,26,28,30)
InChIKeyLSXVZRKSOIHWMP-UHFFFAOYSA-N
XLogP3.50
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.50
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'}

Analyze 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 86964410
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992064
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924358
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994872
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111994782
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111996464
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996430
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 119152681
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-cyclopentyl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 110990749

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine (CID 111996137) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
The InChIKey is LSXVZRKSOIHWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7/c1-20-8-7-9-23(29-20)32-16-11-22(12-17-32)30-25(26-2)28-19-21-10-13-27-24(18-21)31-14-5-3-4-6-15-31/h7-10,13,18,22H,3-6,11-12,14-17,19H2,1-2H3,(H2,26,28,30).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine has a molecular weight of 435.62 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111996137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).