2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

C20H35ClN4O3 — CID 111651054

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCCN(C)CCCOC
InChIInChI=1S/C20H35ClN4O3/c1-6-22-20(23-9-11-25(3)10-8-12-26-4)24-15-16-13-17(21)19(28-7-2)18(14-16)27-5/h13-14H,6-12,15H2,1-5H3,(H2,22,23,24)
InChIKeyZDVZSOZGWYLIOS-UHFFFAOYSA-N
MW414.98 g/mol
LogP2.77
Rot. Bonds13

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111651054) has the molecular formula C20H35ClN4O3 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111651054
Molecular FormulaC20H35ClN4O3
Molecular Weight414.98 g/mol
Exact Mass414.24
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCCN(C)CCCOC
InChIInChI=1S/C20H35ClN4O3/c1-6-22-20(23-9-11-25(3)10-8-12-26-4)24-15-16-13-17(21)19(28-7-2)18(14-16)27-5/h13-14H,6-12,15H2,1-5H3,(H2,22,23,24)
InChIKeyZDVZSOZGWYLIOS-UHFFFAOYSA-N
XLogP2.77
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653420
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
1-butyl-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-ethylguanidine
CID 111150358
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626817
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111652052
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111977708
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705715
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716016

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111651054) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCCN(C)CCCOC.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is ZDVZSOZGWYLIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35ClN4O3/c1-6-22-20(23-9-11-25(3)10-8-12-26-4)24-15-16-13-17(21)19(28-7-2)18(14-16)27-5/h13-14H,6-12,15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 414.98 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111651054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).