1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C19H32N4O — CID 111641494

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCC1CCN(C)C1
InChIInChI=1S/C19H32N4O/c1-15(17-5-7-18(24-4)8-6-17)9-11-21-19(20-2)22-13-16-10-12-23(3)14-16/h5-8,15-16H,9-14H2,1-4H3,(H2,20,21,22)
InChIKeyYFTADEWFNBGYRC-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.31
Rot. Bonds7

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111641494) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111641494
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCC1CCN(C)C1
InChIInChI=1S/C19H32N4O/c1-15(17-5-7-18(24-4)8-6-17)9-11-21-19(20-2)22-13-16-10-12-23(3)14-16/h5-8,15-16H,9-14H2,1-4H3,(H2,20,21,22)
InChIKeyYFTADEWFNBGYRC-UHFFFAOYSA-N
XLogP2.31
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.31
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-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641299
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774887
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111340901
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111621815
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111183724
1-[2-(dimethylamino)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641156
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111641494) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCC1CCN(C)C1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is YFTADEWFNBGYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-15(17-5-7-18(24-4)8-6-17)9-11-21-19(20-2)22-13-16-10-12-23(3)14-16/h5-8,15-16H,9-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 332.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).