2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine

C16H27ClN4 — CID 111029196

IUPAC2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC(c1ccccc1Cl)N(CC)CC
InChIInChI=1S/C16H27ClN4/c1-4-11-19-16(18)20-12-15(21(5-2)6-3)13-9-7-8-10-14(13)17/h7-10,15H,4-6,11-12H2,1-3H3,(H3,18,19,20)
InChIKeyKZUJJRCFXRQUIF-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.04
Rot. Bonds8

About 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine

2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine (PubChem CID 111029196) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine
PubChem CID111029196
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC(c1ccccc1Cl)N(CC)CC
InChIInChI=1S/C16H27ClN4/c1-4-11-19-16(18)20-12-15(21(5-2)6-3)13-9-7-8-10-14(13)17/h7-10,15H,4-6,11-12H2,1-3H3,(H3,18,19,20)
InChIKeyKZUJJRCFXRQUIF-UHFFFAOYSA-N
XLogP3.04
TPSA53.65 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 ≤ 53.04
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

3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111323980
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine;hydroiodide
CID 111037503
2-[2-(diethylamino)-2-phenylethyl]-1-ethylguanidine
CID 55064143
2-[2-(diethylamino)propyl]-1-propylguanidine
CID 111055329
4-acetyl-N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963414
N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]butanamide
CID 34948840
1-(2-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
CID 110827062
1-[2-(diethylamino)-2-phenylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912032
3-[[[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111323957
2-(3-hydroxy-2-phenylpropyl)-1-propylguanidine;hydroiodide
CID 111799989
3-amino-N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methylbutanamide;dihydrochloride
CID 120502499
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine
CID 62364368

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine (CID 111029196) is 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine is CCCN/C(N)=N/CC(c1ccccc1Cl)N(CC)CC.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine?
The InChIKey is KZUJJRCFXRQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-4-11-19-16(18)20-12-15(21(5-2)6-3)13-9-7-8-10-14(13)17/h7-10,15H,4-6,11-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine?
2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine has a molecular weight of 310.87 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-1-propylguanidine is sourced from PubChem (CID 111029196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).