1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C18H31IN4 — CID 111158202

IUPAC1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C18H30N4.HI/c1-4-5-12-21(3)18(19-2)20-14-16-11-13-22(15-16)17-9-7-6-8-10-17;/h6-10,16H,4-5,11-15H2,1-3H3,(H,19,20);1H
InChIKeyDBMRGSSBOYURQT-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.44
Rot. Bonds6

About 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111158202) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111158202
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C18H30N4.HI/c1-4-5-12-21(3)18(19-2)20-14-16-11-13-22(15-16)17-9-7-6-8-10-17;/h6-10,16H,4-5,11-15H2,1-3H3,(H,19,20);1H
InChIKeyDBMRGSSBOYURQT-UHFFFAOYSA-N
XLogP3.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111287100
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111305606
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111288233
1-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950647
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111296791
1-butyl-1,2-dimethyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160485
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
1-butyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111160476
1-butyl-1,2-dimethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111159195

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111158202) is 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DBMRGSSBOYURQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-4-5-12-21(3)18(19-2)20-14-16-11-13-22(15-16)17-9-7-6-8-10-17;/h6-10,16H,4-5,11-15H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111158202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).