1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine

C17H29ClN4 — CID 111357830

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
SMILESCCN(CC)CCCN/C(=N\C)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H29ClN4/c1-4-22(5-2)13-7-11-20-17(19-3)21-12-10-15-8-6-9-16(18)14-15/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyOTLCPESFGQPZIQ-UHFFFAOYSA-N
MW324.90 g/mol
LogP2.78
Rot. Bonds9

About 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine

1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine (PubChem CID 111357830) has the molecular formula C17H29ClN4 and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
PubChem CID111357830
Molecular FormulaC17H29ClN4
Molecular Weight324.90 g/mol
Exact Mass324.21
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
SMILESCCN(CC)CCCN/C(=N\C)NCCc1cccc(Cl)c1
InChIInChI=1S/C17H29ClN4/c1-4-22(5-2)13-7-11-20-17(19-3)21-12-10-15-8-6-9-16(18)14-15/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyOTLCPESFGQPZIQ-UHFFFAOYSA-N
XLogP2.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999501
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111176346
3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
1-[4-(diethylamino)butyl]-3-[2-(3,5-dimethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111648983
1-[4-(diethylamino)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589021
1-[(4-chlorophenyl)methyl]-3-[4-(diethylamino)butyl]-2-methylguanidine;hydroiodide
CID 111130725
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine (CID 111357830) is 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine is CCN(CC)CCCN/C(=N\C)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine?
The InChIKey is OTLCPESFGQPZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4/c1-4-22(5-2)13-7-11-20-17(19-3)21-12-10-15-8-6-9-16(18)14-15/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine?
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine has a molecular weight of 324.90 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine is sourced from PubChem (CID 111357830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).