2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C16H35IN4 — CID 111065519

IUPAC2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCN1CCC(C/N=C(\N)NC(C)CCCC(C)C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-5-20-10-9-15(12-20)11-18-16(17)19-14(4)8-6-7-13(2)3;/h13-15H,5-12H2,1-4H3,(H3,17,18,19);1H
InChIKeyPTGZZRKCVCMNLP-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.07
Rot. Bonds8

About 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111065519) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111065519
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCN1CCC(C/N=C(\N)NC(C)CCCC(C)C)C1.I
InChIInChI=1S/C16H34N4.HI/c1-5-20-10-9-15(12-20)11-18-16(17)19-14(4)8-6-7-13(2)3;/h13-15H,5-12H2,1-4H3,(H3,17,18,19);1H
InChIKeyPTGZZRKCVCMNLP-UHFFFAOYSA-N
XLogP3.07
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.07
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-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
1-[(2S)-6-methylheptan-2-yl]-2-(oxan-4-ylmethyl)guanidine
CID 99816266
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-(6-methylheptan-2-yl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111065722
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
1-(1-methoxypropan-2-yl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077574
1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
N'-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanimidamide
CID 63175926
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111173368

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111065519) is 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is CCN1CCC(C/N=C(\N)NC(C)CCCC(C)C)C1.I.
What is the InChIKey of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is PTGZZRKCVCMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-5-20-10-9-15(12-20)11-18-16(17)19-14(4)8-6-7-13(2)3;/h13-15H,5-12H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111065519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).