1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H38IN5O — CID 111918682

IUPAC1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H37N5O.HI/c1-24-23(26-21-9-10-28(18-21)22-7-2-3-8-22)25-16-19-5-4-6-20(15-19)17-27-11-13-29-14-12-27;/h4-6,15,21-22H,2-3,7-14,16-18H2,1H3,(H2,24,25,26);1H
InChIKeyGUVMCXWCAVOVLL-UHFFFAOYSA-N
MW527.50 g/mol
LogP2.82
Rot. Bonds6

About 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111918682) has the molecular formula C23H38IN5O and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111918682
Molecular FormulaC23H38IN5O
Molecular Weight527.50 g/mol
Exact Mass527.21
IUPAC Name1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H37N5O.HI/c1-24-23(26-21-9-10-28(18-21)22-7-2-3-8-22)25-16-19-5-4-6-20(15-19)17-27-11-13-29-14-12-27;/h4-6,15,21-22H,2-3,7-14,16-18H2,1H3,(H2,24,25,26);1H
InChIKeyGUVMCXWCAVOVLL-UHFFFAOYSA-N
XLogP2.82
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 52.82
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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909254
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111920059
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111919085
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 119150649
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111920137
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111918623
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138599
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111000377

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111918682) is 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GUVMCXWCAVOVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.HI/c1-24-23(26-21-9-10-28(18-21)22-7-2-3-8-22)25-16-19-5-4-6-20(15-19)17-27-11-13-29-14-12-27;/h4-6,15,21-22H,2-3,7-14,16-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111918682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).