1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine

C21H29N3O2 — CID 111665598

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCCC(O)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-4-22-21(23-13-12-19(25)18-8-6-5-7-9-18)24-15-17-11-10-16(2)20(14-17)26-3/h5-11,14,19,25H,4,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyBBBFJXGLHVJAJO-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.18
Rot. Bonds8

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine (PubChem CID 111665598) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
PubChem CID111665598
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCCC(O)c1ccccc1
InChIInChI=1S/C21H29N3O2/c1-4-22-21(23-13-12-19(25)18-8-6-5-7-9-18)24-15-17-11-10-16(2)20(14-17)26-3/h5-11,14,19,25H,4,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyBBBFJXGLHVJAJO-UHFFFAOYSA-N
XLogP3.18
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111665101
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665648
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665453
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
CID 111124101
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376513
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665669
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine
CID 111201060

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine (CID 111665598) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(OC)c1)NCCC(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
The InChIKey is BBBFJXGLHVJAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-22-21(23-13-12-19(25)18-8-6-5-7-9-18)24-15-17-11-10-16(2)20(14-17)26-3/h5-11,14,19,25H,4,12-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111665598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).