1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C20H36N4O2 — CID 111214321

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H36N4O2/c1-16(2)24(4)14-8-7-12-22-20(21-3)23-13-11-17-9-10-18(25-5)19(15-17)26-6/h9-10,15-16H,7-8,11-14H2,1-6H3,(H2,21,22,23)
InChIKeyWUUAAOFDIZVMFF-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.53
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 111214321) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID111214321
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESC/N=C(\NCCCCN(C)C(C)C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H36N4O2/c1-16(2)24(4)14-8-7-12-22-20(21-3)23-13-11-17-9-10-18(25-5)19(15-17)26-6/h9-10,15-16H,7-8,11-14H2,1-6H3,(H2,21,22,23)
InChIKeyWUUAAOFDIZVMFF-UHFFFAOYSA-N
XLogP2.53
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.53
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111169076
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111200648
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111214471
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111214824
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[4-(diethylamino)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 111214321) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is C/N=C(\NCCCCN(C)C(C)C)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is WUUAAOFDIZVMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-16(2)24(4)14-8-7-12-22-20(21-3)23-13-11-17-9-10-18(25-5)19(15-17)26-6/h9-10,15-16H,7-8,11-14H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 364.53 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 111214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).