1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

C18H28N4O — CID 111250385

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C18H28N4O/c1-19-18(20-11-14-4-3-5-17(10-14)23-2)21-12-15-8-9-22(13-15)16-6-7-16/h3-5,10,15-16H,6-9,11-13H2,1-2H3,(H2,19,20,21)
InChIKeyKMSVJQHRRHNVEY-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.84
Rot. Bonds6

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111250385) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111250385
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1)NCC1CCN(C2CC2)C1
InChIInChI=1S/C18H28N4O/c1-19-18(20-11-14-4-3-5-17(10-14)23-2)21-12-15-8-9-22(13-15)16-6-7-16/h3-5,10,15-16H,6-9,11-13H2,1-2H3,(H2,19,20,21)
InChIKeyKMSVJQHRRHNVEY-UHFFFAOYSA-N
XLogP1.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[(3-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111249095
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202019
1-[2-(3-chlorophenyl)ethyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111357587
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764210
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682034

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111250385) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(OC)c1)NCC1CCN(C2CC2)C1.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is KMSVJQHRRHNVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-19-18(20-11-14-4-3-5-17(10-14)23-2)21-12-15-8-9-22(13-15)16-6-7-16/h3-5,10,15-16H,6-9,11-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 316.45 g/mol, XLogP of 1.84, 6 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]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111250385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).