1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C21H38N4O3 — CID 111691178

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H38N4O3/c1-15(2)25(16(3)4)11-9-10-23-21(22-5)24-14-17-12-19(27-7)20(28-8)13-18(17)26-6/h12-13,15-16H,9-11,14H2,1-8H3,(H2,22,23,24)
InChIKeyJDJKHNGDRGJAEV-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.89
Rot. Bonds11

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111691178) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111691178
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H38N4O3/c1-15(2)25(16(3)4)11-9-10-23-21(22-5)24-14-17-12-19(27-7)20(28-8)13-18(17)26-6/h12-13,15-16H,9-11,14H2,1-8H3,(H2,22,23,24)
InChIKeyJDJKHNGDRGJAEV-UHFFFAOYSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.89
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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111247024
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691778
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368181
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111692378
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692213
2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368337
2-methyl-1-(2-methylsulfanylethyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111345096
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111691178) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is JDJKHNGDRGJAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-15(2)25(16(3)4)11-9-10-23-21(22-5)24-14-17-12-19(27-7)20(28-8)13-18(17)26-6/h12-13,15-16H,9-11,14H2,1-8H3,(H2,22,23,24).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 394.56 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111691178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).