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

C26H39IN6 — CID 111992168

IUPAC1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C26H38N6.HI/c1-27-26(30-24-13-18-32(19-14-24)25-12-6-7-15-28-25)29-20-22-10-4-5-11-23(22)21-31-16-8-2-3-9-17-31;/h4-7,10-12,15,24H,2-3,8-9,13-14,16-21H2,1H3,(H2,27,29,30);1H
InChIKeyJXJBKYBQRQAGFV-UHFFFAOYSA-N
MW562.54 g/mol
LogP4.41
Rot. Bonds6

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

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111992168) has the molecular formula C26H39IN6 and a molecular weight of 562.54 g/mol. Its IUPAC name is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111992168
Molecular FormulaC26H39IN6
Molecular Weight562.54 g/mol
Exact Mass562.23
IUPAC Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C26H38N6.HI/c1-27-26(30-24-13-18-32(19-14-24)25-12-6-7-15-28-25)29-20-22-10-4-5-11-23(22)21-31-16-8-2-3-9-17-31;/h4-7,10-12,15,24H,2-3,8-9,13-14,16-21H2,1H3,(H2,27,29,30);1H
InChIKeyJXJBKYBQRQAGFV-UHFFFAOYSA-N
XLogP4.41
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 54.41
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

2-methyl-1-(naphthalen-1-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111978085
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CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994362
2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111990738
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110985364
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119159726
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985419
1-cyclobutyl-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119153797
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
2-[3-[[[N'-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111992168) is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is JXJBKYBQRQAGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6.HI/c1-27-26(30-24-13-18-32(19-14-24)25-12-6-7-15-28-25)29-20-22-10-4-5-11-23(22)21-31-16-8-2-3-9-17-31;/h4-7,10-12,15,24H,2-3,8-9,13-14,16-21H2,1H3,(H2,27,29,30);1H.
What are the key properties of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 562.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111992168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).