2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine

C20H21ClN4O2 — CID 111130808

IUPAC2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21ClN4O2/c1-2-22-20(24-13-14-7-9-15(21)10-8-14)23-11-12-25-18(26)16-5-3-4-6-17(16)19(25)27/h3-10H,2,11-13H2,1H3,(H2,22,23,24)
InChIKeyZHFGSONVWZFDTK-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.69
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine

2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine (PubChem CID 111130808) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine
PubChem CID111130808
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21ClN4O2/c1-2-22-20(24-13-14-7-9-15(21)10-8-14)23-11-12-25-18(26)16-5-3-4-6-17(16)19(25)27/h3-10H,2,11-13H2,1H3,(H2,22,23,24)
InChIKeyZHFGSONVWZFDTK-UHFFFAOYSA-N
XLogP2.69
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.69
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216629
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216628
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977082
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111500562
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine
CID 111692000
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136804
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828903
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine (CID 111130808) is 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine?
The InChIKey is ZHFGSONVWZFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-2-22-20(24-13-14-7-9-15(21)10-8-14)23-11-12-25-18(26)16-5-3-4-6-17(16)19(25)27/h3-10H,2,11-13H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine?
2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine has a molecular weight of 384.87 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111130808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).