2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

C21H35IN4O — CID 111838498

IUPAC2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)c1ccccc1)NCC1(N2CCCC2)CCOCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-18(19-8-4-3-5-9-19)16-23-20(22-2)24-17-21(10-14-26-15-11-21)25-12-6-7-13-25;/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyBJVAMQCTOUAQEZ-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.22
Rot. Bonds6

About 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111838498) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111838498
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)c1ccccc1)NCC1(N2CCCC2)CCOCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-18(19-8-4-3-5-9-19)16-23-20(22-2)24-17-21(10-14-26-15-11-21)25-12-6-7-13-25;/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyBJVAMQCTOUAQEZ-UHFFFAOYSA-N
XLogP3.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.22
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

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111837638
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine
CID 111796266
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111660194
2-methyl-1-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119155904
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111548537
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111835665
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 111838498) is 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC(C)c1ccccc1)NCC1(N2CCCC2)CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BJVAMQCTOUAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-18(19-8-4-3-5-9-19)16-23-20(22-2)24-17-21(10-14-26-15-11-21)25-12-6-7-13-25;/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111838498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).