2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

C19H31ClN4 — CID 111176714

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C19H31ClN4/c1-4-21-19(22-12-16-7-5-9-18(20)11-16)23-13-17-8-6-10-24(14-17)15(2)3/h5,7,9,11,15,17H,4,6,8,10,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyQWIJYRSMVHWUHG-UHFFFAOYSA-N
MW350.94 g/mol
LogP3.52
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111176714) has the molecular formula C19H31ClN4 and a molecular weight of 350.94 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111176714
Molecular FormulaC19H31ClN4
Molecular Weight350.94 g/mol
Exact Mass350.22
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC1CCCN(C(C)C)C1
InChIInChI=1S/C19H31ClN4/c1-4-21-19(22-12-16-7-5-9-18(20)11-16)23-13-17-8-6-10-24(14-17)15(2)3/h5,7,9,11,15,17H,4,6,8,10,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyQWIJYRSMVHWUHG-UHFFFAOYSA-N
XLogP3.52
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 53.52
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-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111177225
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111902283
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111535348
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109446606
1-butan-2-yl-2-[(3-chlorophenyl)methyl]-3-ethylguanidine
CID 110944638

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111176714) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCC1CCCN(C(C)C)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is QWIJYRSMVHWUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4/c1-4-21-19(22-12-16-7-5-9-18(20)11-16)23-13-17-8-6-10-24(14-17)15(2)3/h5,7,9,11,15,17H,4,6,8,10,12-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 350.94 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111176714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).