ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate

C23H21ClN2O3 — CID 174413978

IUPACethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2CN)c(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-2-29-23(28)15-11-12-21(20(24)13-15)26-22(27)19-10-6-5-9-18(19)17-8-4-3-7-16(17)14-25/h3-13H,2,14,25H2,1H3,(H,26,27)
InChIKeyUGTMAZXLUGAUEN-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.89
Rot. Bonds6

About ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate

ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate (PubChem CID 174413978) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate
PubChem CID174413978
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Nameethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2CN)c(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-2-29-23(28)15-11-12-21(20(24)13-15)26-22(27)19-10-6-5-9-18(19)17-8-4-3-7-16(17)14-25/h3-13H,2,14,25H2,1H3,(H,26,27)
InChIKeyUGTMAZXLUGAUEN-UHFFFAOYSA-N
XLogP4.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 28634288
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ethyl 3-chloro-4-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoate
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CID 56617072
ethyl 3-chloro-4-[(4-propoxybenzoyl)amino]benzoate
CID 92680844
N-(2,4-dichlorophenyl)-2-[2-[(2,4-dichlorophenyl)carbamoyl]phenyl]benzamide
CID 5150334
ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate (CID 174413978) is ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2CN)c(Cl)c1.
What is the InChIKey of ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate?
The InChIKey is UGTMAZXLUGAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-2-29-23(28)15-11-12-21(20(24)13-15)26-22(27)19-10-6-5-9-18(19)17-8-4-3-7-16(17)14-25/h3-13H,2,14,25H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate?
ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate has a molecular weight of 408.89 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(aminomethyl)phenyl]benzoyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 174413978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).