1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C17H35IN4O — CID 111391404

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCCCOCC1CC1)N1CCCC1.I
InChIInChI=1S/C17H34N4O.HI/c1-3-16(21-10-4-5-11-21)13-20-17(18-2)19-9-6-12-22-14-15-7-8-15;/h15-16H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyFKJUACFBAAZHNI-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.46
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111391404) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111391404
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCCCOCC1CC1)N1CCCC1.I
InChIInChI=1S/C17H34N4O.HI/c1-3-16(21-10-4-5-11-21)13-20-17(18-2)19-9-6-12-22-14-15-7-8-15;/h15-16H,3-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyFKJUACFBAAZHNI-UHFFFAOYSA-N
XLogP2.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111239973
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
1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111149908
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111392831
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111391300
2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111417828
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111392760
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111387023
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111391404) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCC(CN/C(=N/C)NCCCOCC1CC1)N1CCCC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is FKJUACFBAAZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-3-16(21-10-4-5-11-21)13-20-17(18-2)19-9-6-12-22-14-15-7-8-15;/h15-16H,3-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111391404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).