1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide

C24H41IN6 — CID 111992064

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C24H40N6.HI/c1-25-24(28-21-11-16-29(17-12-21)22-8-4-5-9-22)27-19-20-10-13-26-23(18-20)30-14-6-2-3-7-15-30;/h10,13,18,21-22H,2-9,11-12,14-17,19H2,1H3,(H2,25,27,28);1H
InChIKeyQUKRQAPQTAYWTM-UHFFFAOYSA-N
MW540.54 g/mol
LogP4.15
Rot. Bonds5

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 111992064) has the molecular formula C24H41IN6 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
PubChem CID111992064
Molecular FormulaC24H41IN6
Molecular Weight540.54 g/mol
Exact Mass540.24
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C24H40N6.HI/c1-25-24(28-21-11-16-29(17-12-21)22-8-4-5-9-22)27-19-20-10-13-26-23(18-20)30-14-6-2-3-7-15-30;/h10,13,18,21-22H,2-9,11-12,14-17,19H2,1H3,(H2,25,27,28);1H
InChIKeyQUKRQAPQTAYWTM-UHFFFAOYSA-N
XLogP4.15
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111994782
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
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-(cyclopentylmethyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111996464
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924358
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111996137
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996430
1-cyclopentyl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 110990749
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111016766
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111997540

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide (CID 111992064) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(C2CCCC2)CC1.I.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
The InChIKey is QUKRQAPQTAYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6.HI/c1-25-24(28-21-11-16-29(17-12-21)22-8-4-5-9-22)27-19-20-10-13-26-23(18-20)30-14-6-2-3-7-15-30;/h10,13,18,21-22H,2-9,11-12,14-17,19H2,1H3,(H2,25,27,28);1H.
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 540.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpiperidin-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111992064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).