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

C23H33N3O3 — CID 111837041

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H33N3O3/c1-7-24-22(25-15-17-9-8-10-19(13-17)27-4)26-16-23(2,3)18-11-12-20(28-5)21(14-18)29-6/h8-14H,7,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyPVEFPVLOYXRKDS-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.75
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111837041) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111837041
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H33N3O3/c1-7-24-22(25-15-17-9-8-10-19(13-17)27-4)26-16-23(2,3)18-11-12-20(28-5)21(14-18)29-6/h8-14H,7,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyPVEFPVLOYXRKDS-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
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

3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111544447
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111634870
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111248921
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-[(2,3-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249341
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (CID 111837041) is 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is PVEFPVLOYXRKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-24-22(25-15-17-9-8-10-19(13-17)27-4)26-16-23(2,3)18-11-12-20(28-5)21(14-18)29-6/h8-14H,7,15-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111837041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).