2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C21H36IN5S — CID 111985312

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H35N5S.HI/c1-3-22-21(25-18-8-9-19(15-18)27-2)24-16-17-10-11-23-20(14-17)26-12-6-4-5-7-13-26;/h10-11,14,18-19H,3-9,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyCDDKRAJDTLOMKQ-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.42
Rot. Bonds6

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111985312) has the molecular formula C21H36IN5S and a molecular weight of 517.53 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111985312
Molecular FormulaC21H36IN5S
Molecular Weight517.53 g/mol
Exact Mass517.17
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H35N5S.HI/c1-3-22-21(25-18-8-9-19(15-18)27-2)24-16-17-10-11-23-20(14-17)26-12-6-4-5-7-13-26;/h10-11,14,18-19H,3-9,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyCDDKRAJDTLOMKQ-UHFFFAOYSA-N
XLogP4.42
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.42
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-ethyl-3-(4-methylcyclohexyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111256415
3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
CID 111995975
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992770
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993796
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111140293
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924220
ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328872
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111985312) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is CDDKRAJDTLOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5S.HI/c1-3-22-21(25-18-8-9-19(15-18)27-2)24-16-17-10-11-23-20(14-17)26-12-6-4-5-7-13-26;/h10-11,14,18-19H,3-9,12-13,15-16H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 517.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111985312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).