ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate

C18H20N2O2 — CID 142670505

IUPACethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate
SMILES[H]/N=C(\c1ccc(C(=O)OCC)cc1)N(CC)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-3-20(16-8-6-5-7-9-16)17(19)14-10-12-15(13-11-14)18(21)22-4-2/h5-13,19H,3-4H2,1-2H3/b19-17+
InChIKeyIQOBKSBFCIDIDS-HTXNQAPBSA-N
MW296.37 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate

ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate (PubChem CID 142670505) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate
PubChem CID142670505
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Nameethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate
SMILES[H]/N=C(\c1ccc(C(=O)OCC)cc1)N(CC)c1ccccc1
InChIInChI=1S/C18H20N2O2/c1-3-20(16-8-6-5-7-9-16)17(19)14-10-12-15(13-11-14)18(21)22-4-2/h5-13,19H,3-4H2,1-2H3/b19-17+
InChIKeyIQOBKSBFCIDIDS-HTXNQAPBSA-N
XLogP3.72
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate?
The IUPAC name of ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate (CID 142670505) is ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate.
What is the SMILES notation for ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate?
The canonical SMILES for ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate is [H]/N=C(\c1ccc(C(=O)OCC)cc1)N(CC)c1ccccc1.
What is the InChIKey of ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate?
The InChIKey is IQOBKSBFCIDIDS-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-20(16-8-6-5-7-9-16)17(19)14-10-12-15(13-11-14)18(21)22-4-2/h5-13,19H,3-4H2,1-2H3/b19-17+.
What are the key properties of ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate?
ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate has a molecular weight of 296.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-ethyl-N-phenylcarbamimidoyl)benzoate is sourced from PubChem (CID 142670505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).