2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C20H33ClN4O — CID 111773928

IUPAC2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NC(C)COC
InChIInChI=1S/C20H33ClN4O/c1-5-22-20(24-15(2)14-26-4)23-13-17-9-7-11-25(3)19(17)16-8-6-10-18(21)12-16/h6,8,10,12,15,17,19H,5,7,9,11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyVZSOZHXEEGWIJX-UHFFFAOYSA-N
MW380.96 g/mol
LogP3.31
Rot. Bonds7

About 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111773928) 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-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111773928
Molecular FormulaC20H33ClN4O
Molecular Weight380.96 g/mol
Exact Mass380.23
IUPAC Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NC(C)COC
InChIInChI=1S/C20H33ClN4O/c1-5-22-20(24-15(2)14-26-4)23-13-17-9-7-11-25(3)19(17)16-8-6-10-18(21)12-16/h6,8,10,12,15,17,19H,5,7,9,11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyVZSOZHXEEGWIJX-UHFFFAOYSA-N
XLogP3.31
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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-(2-ethoxyethyl)-3-ethylguanidine
CID 111637738
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111235406
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
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111829214
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111818153

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111773928) is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NC(C)COC.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is VZSOZHXEEGWIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O/c1-5-22-20(24-15(2)14-26-4)23-13-17-9-7-11-25(3)19(17)16-8-6-10-18(21)12-16/h6,8,10,12,15,17,19H,5,7,9,11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 380.96 g/mol, XLogP of 3.31, 7 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-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111773928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).