2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine

C16H26N4O — CID 111006759

IUPAC2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCOc1ccccc1)NCC1CCCN1C
InChIInChI=1S/C16H26N4O/c1-17-16(19-13-14-7-6-11-20(14)2)18-10-12-21-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyOGJOTGDVZOXTNA-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.32
Rot. Bonds6

About 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine

2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111006759) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111006759
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCCOc1ccccc1)NCC1CCCN1C
InChIInChI=1S/C16H26N4O/c1-17-16(19-13-14-7-6-11-20(14)2)18-10-12-21-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyOGJOTGDVZOXTNA-UHFFFAOYSA-N
XLogP1.32
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.32
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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360161
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111759865
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350447

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine (CID 111006759) is 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine is C/N=C(/NCCOc1ccccc1)NCC1CCCN1C.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is OGJOTGDVZOXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-17-16(19-13-14-7-6-11-20(14)2)18-10-12-21-15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine?
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 290.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111006759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).