2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

C18H31IN4 — CID 111923326

IUPAC2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C18H30N4.HI/c1-14(2)9-11-20-18(19-4)21-16-10-12-22(13-16)17-7-5-15(3)6-8-17;/h5-8,14,16H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyNUBVFIYNABPHQT-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.40
Rot. Bonds5

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

2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111923326) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111923326
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C18H30N4.HI/c1-14(2)9-11-20-18(19-4)21-16-10-12-22(13-16)17-7-5-15(3)6-8-17;/h5-8,14,16H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyNUBVFIYNABPHQT-UHFFFAOYSA-N
XLogP3.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111923999
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111923252
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923842
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923660
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111924120
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111923639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111923326) is 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCC(C)C)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is NUBVFIYNABPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-14(2)9-11-20-18(19-4)21-16-10-12-22(13-16)17-7-5-15(3)6-8-17;/h5-8,14,16H,9-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111923326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).