2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C20H33ClN4O — CID 111637738

IUPAC2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NCCOCC
InChIInChI=1S/C20H33ClN4O/c1-4-22-20(23-11-13-26-5-2)24-15-17-9-7-12-25(3)19(17)16-8-6-10-18(21)14-16/h6,8,10,14,17,19H,4-5,7,9,11-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyRVGKURIVZCLVEX-UHFFFAOYSA-N
MW380.96 g/mol
LogP3.31
Rot. Bonds8

About 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111637738) has the molecular formula C20H33ClN4O and a molecular weight of 380.96 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111637738
Molecular FormulaC20H33ClN4O
Molecular Weight380.96 g/mol
Exact Mass380.23
IUPAC Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NCCOCC
InChIInChI=1S/C20H33ClN4O/c1-4-22-20(23-11-13-26-5-2)24-15-17-9-7-12-25(3)19(17)16-8-6-10-18(21)14-16/h6,8,10,14,17,19H,4-5,7,9,11-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyRVGKURIVZCLVEX-UHFFFAOYSA-N
XLogP3.31
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine 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

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111772022
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111773928
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111637740
2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111637528
N'-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111818173
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-phenylguanidine;hydroiodide
CID 111456572
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111818153
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 111797540
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111797539
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111637609
1-ethyl-3-(3-methoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111637738) is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NCCOCC.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is RVGKURIVZCLVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O/c1-4-22-20(23-11-13-26-5-2)24-15-17-9-7-12-25(3)19(17)16-8-6-10-18(21)14-16/h6,8,10,14,17,19H,4-5,7,9,11-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 380.96 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111637738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).