2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine

C17H27ClN4 — CID 111176494

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC1CCN(C)CC1
InChIInChI=1S/C17H27ClN4/c1-3-19-17(20-12-14-7-9-22(2)10-8-14)21-13-15-5-4-6-16(18)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyAFQRRDXLHDQZJZ-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.74
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111176494) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111176494
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC1CCN(C)CC1
InChIInChI=1S/C17H27ClN4/c1-3-19-17(20-12-14-7-9-22(2)10-8-14)21-13-15-5-4-6-16(18)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyAFQRRDXLHDQZJZ-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.74
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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111177225
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111176714
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411487
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111876443
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111358638
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111176494) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCC1CCN(C)CC1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is AFQRRDXLHDQZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c1-3-19-17(20-12-14-7-9-22(2)10-8-14)21-13-15-5-4-6-16(18)11-15/h4-6,11,14H,3,7-10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 322.88 g/mol, XLogP of 2.74, 5 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-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111176494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).