1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine

C21H30N4O2 — CID 111803947

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(C)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C21H30N4O2/c1-15(16-9-7-6-8-10-16)25-21(2,3)14-23-20(22)24-17-11-12-18(26-4)19(13-17)27-5/h6-13,15,25H,14H2,1-5H3,(H3,22,23,24)
InChIKeyQJSLECWUOLSTTD-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.56
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine (PubChem CID 111803947) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
PubChem CID111803947
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(C)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C21H30N4O2/c1-15(16-9-7-6-8-10-16)25-21(2,3)14-23-20(22)24-17-11-12-18(26-4)19(13-17)27-5/h6-13,15,25H,14H2,1-5H3,(H3,22,23,24)
InChIKeyQJSLECWUOLSTTD-UHFFFAOYSA-N
XLogP3.56
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.56
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

1-(4-methylphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803955
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803961
1-(2-methoxyethyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111111871
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-propylguanidine
CID 111803971
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043601
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine (CID 111803947) is 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine is COc1ccc(N/C(N)=N/CC(C)(C)NC(C)c2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The InChIKey is QJSLECWUOLSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15(16-9-7-6-8-10-16)25-21(2,3)14-23-20(22)24-17-11-12-18(26-4)19(13-17)27-5/h6-13,15,25H,14H2,1-5H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine is sourced from PubChem (CID 111803947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).