1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

C15H20ClN5 — CID 111882335

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NCCn1ccnc1
InChIInChI=1S/C15H20ClN5/c1-17-15(20-9-11-21-10-8-18-12-21)19-7-6-13-4-2-3-5-14(13)16/h2-5,8,10,12H,6-7,9,11H2,1H3,(H2,17,19,20)
InChIKeyPCNGXARGPLSFHW-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.94
Rot. Bonds6

About 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine

1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (PubChem CID 111882335) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
PubChem CID111882335
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NCCn1ccnc1
InChIInChI=1S/C15H20ClN5/c1-17-15(20-9-11-21-10-8-18-12-21)19-7-6-13-4-2-3-5-14(13)16/h2-5,8,10,12H,6-7,9,11H2,1H3,(H2,17,19,20)
InChIKeyPCNGXARGPLSFHW-UHFFFAOYSA-N
XLogP1.94
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
1-(2-imidazol-1-ylethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340771
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373682
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111694513
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
1-(2-imidazol-1-ylethyl)-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589141
1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 111882929
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111531465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine (CID 111882335) is 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is C/N=C(/NCCc1ccccc1Cl)NCCn1ccnc1.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
The InChIKey is PCNGXARGPLSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-17-15(20-9-11-21-10-8-18-12-21)19-7-6-13-4-2-3-5-14(13)16/h2-5,8,10,12H,6-7,9,11H2,1H3,(H2,17,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine?
1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine has a molecular weight of 305.81 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine is sourced from PubChem (CID 111882335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).