1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C19H37IN4O — CID 111575172

IUPAC1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C19H36N4O.HI/c1-20-19(21-11-13-24-18-6-4-2-3-5-7-18)22-14-16-10-12-23(15-16)17-8-9-17;/h16-18H,2-15H2,1H3,(H2,20,21,22);1H
InChIKeyOWVDPRHSGRYAIX-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.99
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111575172) has the molecular formula C19H37IN4O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111575172
Molecular FormulaC19H37IN4O
Molecular Weight464.44 g/mol
Exact Mass464.20
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C19H36N4O.HI/c1-20-19(21-11-13-24-18-6-4-2-3-5-7-18)22-14-16-10-12-23(15-16)17-8-9-17;/h16-18H,2-15H2,1H3,(H2,20,21,22);1H
InChIKeyOWVDPRHSGRYAIX-UHFFFAOYSA-N
XLogP2.99
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.99
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-(2-cycloheptyloxyethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111575416
1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111608589
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400549
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277134
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982011
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109470361
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470362
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
methyl 3-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111575968
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111575172) is 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OWVDPRHSGRYAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O.HI/c1-20-19(21-11-13-24-18-6-4-2-3-5-7-18)22-14-16-10-12-23(15-16)17-8-9-17;/h16-18H,2-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 464.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111575172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).