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

C18H19ClN4 — CID 111175003

IUPAC1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN4/c1-2-21-18(23-13-16-5-3-4-6-17(16)19)22-12-15-9-7-14(11-20)8-10-15/h3-10H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyKMZDPPRDTNMCFP-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.47
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine (PubChem CID 111175003) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
PubChem CID111175003
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN4/c1-2-21-18(23-13-16-5-3-4-6-17(16)19)22-12-15-9-7-14(11-20)8-10-15/h3-10H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyKMZDPPRDTNMCFP-UHFFFAOYSA-N
XLogP3.47
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.47
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-(2-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111883195
1-[(2-chlorophenyl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111174372
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556605
2-[(4-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848883
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
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111174187
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111174509
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111768239

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine (CID 111175003) is 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
The InChIKey is KMZDPPRDTNMCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4/c1-2-21-18(23-13-16-5-3-4-6-17(16)19)22-12-15-9-7-14(11-20)8-10-15/h3-10H,2,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine?
1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine has a molecular weight of 326.83 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111175003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).