1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C17H34N4O — CID 111400549

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCN(C2CC2)C1
InChIInChI=1S/C17H34N4O/c1-14(2)13-22-10-4-8-19-17(18-3)20-11-15-7-9-21(12-15)16-5-6-16/h14-16H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyWKQPEFITMUUBDO-UHFFFAOYSA-N
MW310.49 g/mol
LogP1.70
Rot. Bonds9

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111400549) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111400549
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCC1CCN(C2CC2)C1
InChIInChI=1S/C17H34N4O/c1-14(2)13-22-10-4-8-19-17(18-3)20-11-15-7-9-21(12-15)16-5-6-16/h14-16H,4-13H2,1-3H3,(H2,18,19,20)
InChIKeyWKQPEFITMUUBDO-UHFFFAOYSA-N
XLogP1.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 51.70
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'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111575172
1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111608589
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402326
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173003
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549464
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549463
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400685
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277134
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982011

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111400549) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is WKQPEFITMUUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-14(2)13-22-10-4-8-19-17(18-3)20-11-15-7-9-21(12-15)16-5-6-16/h14-16H,4-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 310.49 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111400549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).