1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine

C20H27N3O3 — CID 111199884

IUPAC1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C20H27N3O3/c1-21-20(22-11-7-10-15-8-5-4-6-9-15)23-14-16-12-17(25-2)19(24)18(13-16)26-3/h4-6,8-9,12-13,24H,7,10-11,14H2,1-3H3,(H2,21,22,23)
InChIKeyYBWQETPVNBIHIQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.71
Rot. Bonds8

About 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine

1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine (PubChem CID 111199884) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
PubChem CID111199884
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C20H27N3O3/c1-21-20(22-11-7-10-15-8-5-4-6-9-15)23-14-16-12-17(25-2)19(24)18(13-16)26-3/h4-6,8-9,12-13,24H,7,10-11,14H2,1-3H3,(H2,21,22,23)
InChIKeyYBWQETPVNBIHIQ-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194054
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295846
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376920
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010736
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine;hydroiodide
CID 111201421
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136029
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839
1-tert-butyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 110965061
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine (CID 111199884) is 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine is C/N=C(\NCCCc1ccccc1)NCc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The InChIKey is YBWQETPVNBIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-21-20(22-11-7-10-15-8-5-4-6-9-15)23-14-16-12-17(25-2)19(24)18(13-16)26-3/h4-6,8-9,12-13,24H,7,10-11,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine has a molecular weight of 357.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).