1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine

C21H29N3O3 — CID 111170415

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C21H29N3O3/c1-22-21(23-13-11-16-5-7-18(25-2)8-6-16)24-14-12-17-15-19(26-3)9-10-20(17)27-4/h5-10,15H,11-14H2,1-4H3,(H2,22,23,24)
InChIKeyQOLAVNFPALHGLE-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.66
Rot. Bonds9

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111170415) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111170415
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCCc1cc(OC)ccc1OC
InChIInChI=1S/C21H29N3O3/c1-22-21(23-13-11-16-5-7-18(25-2)8-6-16)24-14-12-17-15-19(26-3)9-10-20(17)27-4/h5-10,15H,11-14H2,1-4H3,(H2,22,23,24)
InChIKeyQOLAVNFPALHGLE-UHFFFAOYSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.66
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222735
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111390945
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111389493

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine (CID 111170415) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(OC)cc1)NCCc1cc(OC)ccc1OC.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is QOLAVNFPALHGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-22-21(23-13-11-16-5-7-18(25-2)8-6-16)24-14-12-17-15-19(26-3)9-10-20(17)27-4/h5-10,15H,11-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 371.48 g/mol, XLogP of 2.66, 9 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-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111170415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).