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

C24H42N4O2 — CID 111240951

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H42N4O2/c1-6-25-24(26-14-7-8-15-28-16-9-10-20(2)19-28)27(3)17-13-21-11-12-22(29-4)23(18-21)30-5/h11-12,18,20H,6-10,13-17,19H2,1-5H3,(H,25,26)
InChIKeyRKSPZMMCHDJJFM-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.66
Rot. Bonds11

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111240951) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111240951
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCCC(C)C1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C24H42N4O2/c1-6-25-24(26-14-7-8-15-28-16-9-10-20(2)19-28)27(3)17-13-21-11-12-22(29-4)23(18-21)30-5/h11-12,18,20H,6-10,13-17,19H2,1-5H3,(H,25,26)
InChIKeyRKSPZMMCHDJJFM-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
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]-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111241306
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111241689
2-(3-cyclopentyloxypropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111240980
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848
N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111242022
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111241987
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine
CID 111241213
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111241840
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
N,N-diethyl-2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide
CID 111009417
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine (CID 111240951) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\CCCCN1CCCC(C)C1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is RKSPZMMCHDJJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-6-25-24(26-14-7-8-15-28-16-9-10-20(2)19-28)27(3)17-13-21-11-12-22(29-4)23(18-21)30-5/h11-12,18,20H,6-10,13-17,19H2,1-5H3,(H,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 418.63 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111240951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).