1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C24H35IN4 — CID 111233624

IUPAC1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCCC(c2ccccc2)c2ccccc2)C1.I
InChIInChI=1S/C24H34N4.HI/c1-3-28-17-15-20(19-28)18-27-24(25-2)26-16-14-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23H,3,14-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyKBRRMNBRKJIXOG-UHFFFAOYSA-N
MW506.48 g/mol
LogP4.33
Rot. Bonds8

About 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111233624) has the molecular formula C24H35IN4 and a molecular weight of 506.48 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111233624
Molecular FormulaC24H35IN4
Molecular Weight506.48 g/mol
Exact Mass506.19
IUPAC Name1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)NCCC(c2ccccc2)c2ccccc2)C1.I
InChIInChI=1S/C24H34N4.HI/c1-3-28-17-15-20(19-28)18-27-24(25-2)26-16-14-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23H,3,14-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyKBRRMNBRKJIXOG-UHFFFAOYSA-N
XLogP4.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941569
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111357295
1-[2-(3-chlorophenyl)ethyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111358442
2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine
CID 111233857

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111233624) is 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCC(CN/C(=N\C)NCCC(c2ccccc2)c2ccccc2)C1.I.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KBRRMNBRKJIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4.HI/c1-3-28-17-15-20(19-28)18-27-24(25-2)26-16-14-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20,23H,3,14-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111233624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).