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

C25H38IN7 — CID 111992770

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C25H37N7.HI/c1-2-26-25(30-22-11-17-32(18-12-22)23-9-5-6-13-27-23)29-20-21-10-14-28-24(19-21)31-15-7-3-4-8-16-31;/h5-6,9-10,13-14,19,22H,2-4,7-8,11-12,15-18,20H2,1H3,(H2,26,29,30);1H
InChIKeyXMRUZNQWIWMKLN-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.20
Rot. Bonds6

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

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111992770) has the molecular formula C25H38IN7 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111992770
Molecular FormulaC25H38IN7
Molecular Weight563.53 g/mol
Exact Mass563.22
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C25H37N7.HI/c1-2-26-25(30-22-11-17-32(18-12-22)23-9-5-6-13-27-23)29-20-21-10-14-28-24(19-21)31-15-7-3-4-8-16-31;/h5-6,9-10,13-14,19,22H,2-4,7-8,11-12,15-18,20H2,1H3,(H2,26,29,30);1H
InChIKeyXMRUZNQWIWMKLN-UHFFFAOYSA-N
XLogP4.20
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.20
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'}, {'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
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993796
3-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide
CID 111995975
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111924220
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 111984399
ethyl 4-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328872
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111985312
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
1-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193075
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109463422
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111992770) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NC1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is XMRUZNQWIWMKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7.HI/c1-2-26-25(30-22-11-17-32(18-12-22)23-9-5-6-13-27-23)29-20-21-10-14-28-24(19-21)31-15-7-3-4-8-16-31;/h5-6,9-10,13-14,19,22H,2-4,7-8,11-12,15-18,20H2,1H3,(H2,26,29,30);1H.
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111992770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).