ethyl 3-(benzhydrylamino)benzoate

C22H21NO2 — CID 172748353

IUPACethyl 3-(benzhydrylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H21NO2/c1-2-25-22(24)19-14-9-15-20(16-19)23-21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21,23H,2H2,1H3
InChIKeyKAKFRIIREKQGFH-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.06
Rot. Bonds6

About ethyl 3-(benzhydrylamino)benzoate

ethyl 3-(benzhydrylamino)benzoate (PubChem CID 172748353) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 3-(benzhydrylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylamino)benzoate
PubChem CID172748353
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Nameethyl 3-(benzhydrylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H21NO2/c1-2-25-22(24)19-14-9-15-20(16-19)23-21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21,23H,2H2,1H3
InChIKeyKAKFRIIREKQGFH-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
ethyl 3-(1-phenylpropylcarbamoylamino)benzoate
CID 3804159
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[(3-acetamido-3-phenylpropanoyl)amino]benzoate
CID 55394890
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
CID 43217241
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzhydrylamino)benzoate?
The IUPAC name of ethyl 3-(benzhydrylamino)benzoate (CID 172748353) is ethyl 3-(benzhydrylamino)benzoate.
What is the SMILES notation for ethyl 3-(benzhydrylamino)benzoate?
The canonical SMILES for ethyl 3-(benzhydrylamino)benzoate is CCOC(=O)c1cccc(NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of ethyl 3-(benzhydrylamino)benzoate?
The InChIKey is KAKFRIIREKQGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-25-22(24)19-14-9-15-20(16-19)23-21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21,23H,2H2,1H3.
What are the key properties of ethyl 3-(benzhydrylamino)benzoate?
ethyl 3-(benzhydrylamino)benzoate has a molecular weight of 331.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylamino)benzoate is sourced from PubChem (CID 172748353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).