1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide

C24H41IN4O — CID 111992068

IUPAC1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C24H40N4O.HI/c1-19(2)18-29-23-10-8-20(9-11-23)12-15-26-24(25-3)27-21-13-16-28(17-14-21)22-6-4-5-7-22;/h8-11,19,21-22H,4-7,12-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyWKLAGONENAUDCZ-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.45
Rot. Bonds8

About 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide

1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111992068) has the molecular formula C24H41IN4O and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111992068
Molecular FormulaC24H41IN4O
Molecular Weight528.52 g/mol
Exact Mass528.23
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C24H40N4O.HI/c1-19(2)18-29-23-10-8-20(9-11-23)12-15-26-24(25-3)27-21-13-16-28(17-14-21)22-6-4-5-7-22;/h8-11,19,21-22H,4-7,12-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyWKLAGONENAUDCZ-UHFFFAOYSA-N
XLogP4.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765562
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 111992787
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992000
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111918550
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111919454
1-cyclopropyl-3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-2-methylguanidine
CID 109394192
1-(1-cyclohexylpiperidin-4-yl)-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111997540
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111918596
1-cyclopentyl-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 110990646
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111991152

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide (CID 111992068) is 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OCC(C)C)cc1)NC1CCN(C2CCCC2)CC1.I.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is WKLAGONENAUDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O.HI/c1-19(2)18-29-23-10-8-20(9-11-23)12-15-26-24(25-3)27-21-13-16-28(17-14-21)22-6-4-5-7-22;/h8-11,19,21-22H,4-7,12-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide?
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 528.52 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111992068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).