2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine

C16H27ClN4 — CID 111177116

IUPAC2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCN(CC)CC
InChIInChI=1S/C16H27ClN4/c1-4-18-16(19-10-11-21(5-2)6-3)20-13-14-8-7-9-15(17)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,18,19,20)
InChIKeyXCNQSXABWKLKLH-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.74
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine

2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine (PubChem CID 111177116) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
PubChem CID111177116
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCN(CC)CC
InChIInChI=1S/C16H27ClN4/c1-4-18-16(19-10-11-21(5-2)6-3)20-13-14-8-7-9-15(17)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,18,19,20)
InChIKeyXCNQSXABWKLKLH-UHFFFAOYSA-N
XLogP2.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
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-[2-(diethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111878070
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375
1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111176346
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183856
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
CID 111177130
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine (CID 111177116) is 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCCN(CC)CC.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine?
The InChIKey is XCNQSXABWKLKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-4-18-16(19-10-11-21(5-2)6-3)20-13-14-8-7-9-15(17)12-14/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine?
2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine has a molecular weight of 310.87 g/mol, XLogP of 2.74, 8 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-[2-(diethylamino)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111177116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).