1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine

C20H32N4O — CID 111773994

IUPAC1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C20H32N4O/c1-3-4-14-25-15-8-11-22-20(21-2)23-17-18-9-7-10-19(16-18)24-12-5-6-13-24/h5-7,9-10,16H,3-4,8,11-15,17H2,1-2H3,(H2,21,22,23)
InChIKeyQTTJQSLZSJEYGY-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.93
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine (PubChem CID 111773994) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
PubChem CID111773994
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C20H32N4O/c1-3-4-14-25-15-8-11-22-20(21-2)23-17-18-9-7-10-19(16-18)24-12-5-6-13-24/h5-7,9-10,16H,3-4,8,11-15,17H2,1-2H3,(H2,21,22,23)
InChIKeyQTTJQSLZSJEYGY-UHFFFAOYSA-N
XLogP2.93
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111773670
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111776747
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111797921
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111775647
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111774066

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine (CID 111773994) is 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCc1cccc(N2CC=CC2)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
The InChIKey is QTTJQSLZSJEYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-4-14-25-15-8-11-22-20(21-2)23-17-18-9-7-10-19(16-18)24-12-5-6-13-24/h5-7,9-10,16H,3-4,8,11-15,17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine has a molecular weight of 344.50 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111773994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).