1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C22H39N5O — CID 111388038

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C22H39N5O/c1-18-11-15-27(16-12-18)14-6-13-24-22(23-2)25-17-21(26(3)4)19-7-9-20(28-5)10-8-19/h7-10,18,21H,6,11-17H2,1-5H3,(H2,23,24,25)
InChIKeySLPUAPCJCJQZMB-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.58
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111388038) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111388038
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C22H39N5O/c1-18-11-15-27(16-12-18)14-6-13-24-22(23-2)25-17-21(26(3)4)19-7-9-20(28-5)10-8-19/h7-10,18,21H,6,11-17H2,1-5H3,(H2,23,24,25)
InChIKeySLPUAPCJCJQZMB-UHFFFAOYSA-N
XLogP2.58
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.58
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'}

Analyze 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255833
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387681
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111272758
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386682
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646164
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942
3-methoxy-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111386707
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111388038) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCC(C)CC1)NCC(c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is SLPUAPCJCJQZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-18-11-15-27(16-12-18)14-6-13-24-22(23-2)25-17-21(26(3)4)19-7-9-20(28-5)10-8-19/h7-10,18,21H,6,11-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 389.59 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111388038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).