1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine

C17H29N3O2 — CID 111246563

IUPAC1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCOC(C)C
InChIInChI=1S/C17H29N3O2/c1-5-18-17(19-10-7-11-22-14(2)3)20-13-15-8-6-9-16(12-15)21-4/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyXCBTWPDGFUBHRS-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.57
Rot. Bonds9

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111246563) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
PubChem CID111246563
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCCOC(C)C
InChIInChI=1S/C17H29N3O2/c1-5-18-17(19-10-7-11-22-14(2)3)20-13-15-8-6-9-16(12-15)21-4/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyXCBTWPDGFUBHRS-UHFFFAOYSA-N
XLogP2.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249688
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250322
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251542

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine (CID 111246563) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCCCOC(C)C.
What is the InChIKey of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is XCBTWPDGFUBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-18-17(19-10-7-11-22-14(2)3)20-13-15-8-6-9-16(12-15)21-4/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine?
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 307.44 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111246563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).