1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C12H27IN4 — CID 110927044

IUPAC1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NC)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C12H26N4.HI/c1-10(2)11(16-7-5-6-8-16)9-15-12(13-3)14-4;/h10-11H,5-9H2,1-4H3,(H2,13,14,15);1H
InChIKeyHQFHNCYWQZDQFD-UHFFFAOYSA-N
MW354.28 g/mol
LogP1.52
Rot. Bonds4

About 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 110927044) has the molecular formula C12H27IN4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID110927044
Molecular FormulaC12H27IN4
Molecular Weight354.28 g/mol
Exact Mass354.13
IUPAC Name1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NC)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C12H26N4.HI/c1-10(2)11(16-7-5-6-8-16)9-15-12(13-3)14-4;/h10-11H,5-9H2,1-4H3,(H2,13,14,15);1H
InChIKeyHQFHNCYWQZDQFD-UHFFFAOYSA-N
XLogP1.52
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.52
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-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109473149
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111937360
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111937136
3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111937427
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125796
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529215
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704942
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111393154
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 110927044) is 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(\NC)NCC(C(C)C)N1CCCC1.I.
What is the InChIKey of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is HQFHNCYWQZDQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4.HI/c1-10(2)11(16-7-5-6-8-16)9-15-12(13-3)14-4;/h10-11H,5-9H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 354.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110927044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).