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

C21H29N3O3 — CID 111665648

IUPAC2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCC(O)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-4-22-21(23-14-13-18(25)16-9-6-5-7-10-16)24-15-17-11-8-12-19(26-2)20(17)27-3/h5-12,18,25H,4,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyLKGNMVNNPMZNSZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.88
Rot. Bonds9

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

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine (PubChem CID 111665648) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
PubChem CID111665648
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)NCCC(O)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-4-22-21(23-14-13-18(25)16-9-6-5-7-10-16)24-15-17-11-8-12-19(26-2)20(17)27-3/h5-12,18,25H,4,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyLKGNMVNNPMZNSZ-UHFFFAOYSA-N
XLogP2.88
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942610
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006712
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111665598
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404924
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349604
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111665814

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine (CID 111665648) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine.
What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine is CCN/C(=N\Cc1cccc(OC)c1OC)NCCC(O)c1ccccc1.
What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
The InChIKey is LKGNMVNNPMZNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-22-21(23-14-13-18(25)16-9-6-5-7-10-16)24-15-17-11-8-12-19(26-2)20(17)27-3/h5-12,18,25H,4,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine?
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine is sourced from PubChem (CID 111665648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).