2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine

C19H31ClN4 — CID 111772022

IUPAC2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NC(C)C
InChIInChI=1S/C19H31ClN4/c1-5-21-19(23-14(2)3)22-13-16-9-7-11-24(4)18(16)15-8-6-10-17(20)12-15/h6,8,10,12,14,16,18H,5,7,9,11,13H2,1-4H3,(H2,21,22,23)
InChIKeyZTRRCBLULWMKJF-UHFFFAOYSA-N
MW350.94 g/mol
LogP3.69
Rot. Bonds5

About 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine

2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111772022) has the molecular formula C19H31ClN4 and a molecular weight of 350.94 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111772022
Molecular FormulaC19H31ClN4
Molecular Weight350.94 g/mol
Exact Mass350.22
IUPAC Name2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NC(C)C
InChIInChI=1S/C19H31ClN4/c1-5-21-19(23-14(2)3)22-13-16-9-7-11-24(4)18(16)15-8-6-10-17(20)12-15/h6,8,10,12,14,16,18H,5,7,9,11,13H2,1-4H3,(H2,21,22,23)
InChIKeyZTRRCBLULWMKJF-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-methoxypropan-2-yl)guanidine
CID 111773928
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
N'-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111818173
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]methyl]-1-phenylguanidine;hydroiodide
CID 111456572
2-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111637528
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111666044
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111818153
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine (CID 111772022) is 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CC1CCCN(C)C1c1cccc(Cl)c1)NC(C)C.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is ZTRRCBLULWMKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4/c1-5-21-19(23-14(2)3)22-13-16-9-7-11-24(4)18(16)15-8-6-10-17(20)12-15/h6,8,10,12,14,16,18H,5,7,9,11,13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine?
2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 350.94 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111772022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).