methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate

C17H18N2O4 — CID 112988523

IUPACmethyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
SMILESCCOC(=O)Nc1ccc(Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C17H18N2O4/c1-3-23-17(21)19-14-9-7-13(8-10-14)18-15-6-4-5-12(11-15)16(20)22-2/h4-11,18H,3H2,1-2H3,(H,19,21)
InChIKeyCLKUKKBKVLUPLL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.79
Rot. Bonds5

About methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate

methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate (PubChem CID 112988523) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
PubChem CID112988523
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
SMILESCCOC(=O)Nc1ccc(Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C17H18N2O4/c1-3-23-17(21)19-14-9-7-13(8-10-14)18-15-6-4-5-12(11-15)16(20)22-2/h4-11,18H,3H2,1-2H3,(H,19,21)
InChIKeyCLKUKKBKVLUPLL-UHFFFAOYSA-N
XLogP3.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxycarbonylphenyl) 3-(ethoxycarbonylamino)benzoate
CID 26689674
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
methyl 3-[4-[2-(dimethylamino)-2-oxoethyl]anilino]benzoate
CID 157018002
ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate
CID 19003897
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987218
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate?
The IUPAC name of methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate (CID 112988523) is methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate.
What is the SMILES notation for methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate?
The canonical SMILES for methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate is CCOC(=O)Nc1ccc(Nc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate?
The InChIKey is CLKUKKBKVLUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-17(21)19-14-9-7-13(8-10-14)18-15-6-4-5-12(11-15)16(20)22-2/h4-11,18H,3H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate?
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate has a molecular weight of 314.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate is sourced from PubChem (CID 112988523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).