1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C23H31N3O4 — CID 111811404

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2cccc(OC)c2OC2CCCC2)cc1OC
InChIInChI=1S/C23H31N3O4/c1-27-19-12-11-16(13-21(19)29-3)14-25-23(24)26-15-17-7-6-10-20(28-2)22(17)30-18-8-4-5-9-18/h6-7,10-13,18H,4-5,8-9,14-15H2,1-3H3,(H3,24,25,26)
InChIKeyNAMBWMXRSGJNLZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.64
Rot. Bonds9

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111811404) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111811404
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2cccc(OC)c2OC2CCCC2)cc1OC
InChIInChI=1S/C23H31N3O4/c1-27-19-12-11-16(13-21(19)29-3)14-25-23(24)26-15-17-7-6-10-20(28-2)22(17)30-18-8-4-5-9-18/h6-7,10-13,18H,4-5,8-9,14-15H2,1-3H3,(H3,24,25,26)
InChIKeyNAMBWMXRSGJNLZ-UHFFFAOYSA-N
XLogP3.64
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985672
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111101114
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111811390
(2S)-2-amino-N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]propanamide
CID 119324261
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111811382
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053496

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111811404) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCc2cccc(OC)c2OC2CCCC2)cc1OC.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is NAMBWMXRSGJNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-27-19-12-11-16(13-21(19)29-3)14-25-23(24)26-15-17-7-6-10-20(28-2)22(17)30-18-8-4-5-9-18/h6-7,10-13,18H,4-5,8-9,14-15H2,1-3H3,(H3,24,25,26).
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 413.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111811404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).