1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

C18H31IN4 — CID 111062879

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)(C)c1ccccc1.I
InChIInChI=1S/C18H30N4.HI/c1-4-22-12-8-11-16(22)13-20-17(19)21-14-18(2,3)15-9-6-5-7-10-15;/h5-7,9-10,16H,4,8,11-14H2,1-3H3,(H3,19,20,21);1H
InChIKeyPAZJBQLXNCULNQ-UHFFFAOYSA-N
MW430.38 g/mol
LogP2.97
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111062879) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
PubChem CID111062879
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)(C)c1ccccc1.I
InChIInChI=1S/C18H30N4.HI/c1-4-22-12-8-11-16(22)13-20-17(19)21-14-18(2,3)15-9-6-5-7-10-15;/h5-7,9-10,16H,4,8,11-14H2,1-3H3,(H3,19,20,21);1H
InChIKeyPAZJBQLXNCULNQ-UHFFFAOYSA-N
XLogP2.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.97
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

2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110061969
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025935
2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111810297
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757718
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (CID 111062879) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/CC(C)(C)c1ccccc1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is PAZJBQLXNCULNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-4-22-12-8-11-16(22)13-20-17(19)21-14-18(2,3)15-9-6-5-7-10-15;/h5-7,9-10,16H,4,8,11-14H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111062879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).