1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine

C19H21ClN4 — CID 111883195

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCc1ccccc1Cl
InChIInChI=1S/C19H21ClN4/c1-2-22-19(23-12-11-17-5-3-4-6-18(17)20)24-14-16-9-7-15(13-21)8-10-16/h3-10H,2,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyMQRRSTVCPXYYGA-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine

1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine (PubChem CID 111883195) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
PubChem CID111883195
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCc1ccccc1Cl
InChIInChI=1S/C19H21ClN4/c1-2-22-19(23-12-11-17-5-3-4-6-18(17)20)24-14-16-9-7-15(13-21)8-10-16/h3-10H,2,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyMQRRSTVCPXYYGA-UHFFFAOYSA-N
XLogP3.51
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.51
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-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111175003
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
4-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111882731
1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111882757
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111389711
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111208438
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111227932

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine (CID 111883195) is 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCCc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
The InChIKey is MQRRSTVCPXYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c1-2-22-19(23-12-11-17-5-3-4-6-18(17)20)24-14-16-9-7-15(13-21)8-10-16/h3-10H,2,11-12,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine has a molecular weight of 340.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111883195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).