1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine

C17H29N3O2 — CID 111228307

IUPAC1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
SMILESCCCN/C(=N/Cc1ccc(OCCC)c(OC)c1)NCC
InChIInChI=1S/C17H29N3O2/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(22-11-6-2)16(12-14)21-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyUMVQXHNYMQMQPV-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine (PubChem CID 111228307) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
PubChem CID111228307
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
SMILESCCCN/C(=N/Cc1ccc(OCCC)c(OC)c1)NCC
InChIInChI=1S/C17H29N3O2/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(22-11-6-2)16(12-14)21-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyUMVQXHNYMQMQPV-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
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

tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885684
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110979662
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225444
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971475
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967573
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956277
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111151812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine?
The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine (CID 111228307) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine is CCCN/C(=N/Cc1ccc(OCCC)c(OC)c1)NCC.
What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine?
The InChIKey is UMVQXHNYMQMQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-10-19-17(18-7-3)20-13-14-8-9-15(22-11-6-2)16(12-14)21-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine?
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.95, 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-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine is sourced from PubChem (CID 111228307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).