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

C18H37IN4O — CID 111393154

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C18H36N4O.HI/c1-15(2)17(22-10-4-5-11-22)13-21-18(19-3)20-9-6-12-23-14-16-7-8-16;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyMHQOXQYPHMRHTE-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.71
Rot. Bonds10

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

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111393154) has the molecular formula C18H37IN4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111393154
Molecular FormulaC18H37IN4O
Molecular Weight452.43 g/mol
Exact Mass452.20
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C18H36N4O.HI/c1-15(2)17(22-10-4-5-11-22)13-21-18(19-3)20-9-6-12-23-14-16-7-8-16;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyMHQOXQYPHMRHTE-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.71
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-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111391404
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111391300
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111392989
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111392760
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
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-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111240398
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111392888

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111393154) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC(C(C)C)N1CCCC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is MHQOXQYPHMRHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O.HI/c1-15(2)17(22-10-4-5-11-22)13-21-18(19-3)20-9-6-12-23-14-16-7-8-16;/h15-17H,4-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 452.43 g/mol, XLogP of 2.71, 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-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111393154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).