1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

C17H29N3O3 — CID 111222735

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C17H29N3O3/c1-5-23-12-6-10-19-17(18-2)20-11-9-14-13-15(21-3)7-8-16(14)22-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyISUAYNZVPNLFAZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.84
Rot. Bonds10

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111222735) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111222735
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C17H29N3O3/c1-5-23-12-6-10-19-17(18-2)20-11-9-14-13-15(21-3)7-8-16(14)22-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyISUAYNZVPNLFAZ-UHFFFAOYSA-N
XLogP1.84
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111390945
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170415
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643185
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-(3-ethoxypropyl)-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111224346
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111389495
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
4-[(2,5-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303306
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
CID 111238703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111222735) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCCc1cc(OC)ccc1OC.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is ISUAYNZVPNLFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-5-23-12-6-10-19-17(18-2)20-11-9-14-13-15(21-3)7-8-16(14)22-4/h7-8,13H,5-6,9-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 323.44 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111222735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).