ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate

C18H18N4O3 — CID 863081

IUPACethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2nnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O3/c1-2-25-18(24)13-7-9-14(10-8-13)19-17(23)11-12-22-16-6-4-3-5-15(16)20-21-22/h3-10H,2,11-12H2,1H3,(H,19,23)
InChIKeyPVLVDLRQJQXADY-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.64
Rot. Bonds6

About ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate

ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate (PubChem CID 863081) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate
PubChem CID863081
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nameethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2nnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O3/c1-2-25-18(24)13-7-9-14(10-8-13)19-17(23)11-12-22-16-6-4-3-5-15(16)20-21-22/h3-10H,2,11-12H2,1H3,(H,19,23)
InChIKeyPVLVDLRQJQXADY-UHFFFAOYSA-N
XLogP2.64
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzotriazol-1-yl 4-(methylamino)benzoate
CID 15959237
Benzotriazol-1-yl 4-(diethylamino)benzoate
CID 15959238
Propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
CID 9100473
[2-[(3-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 9104651
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 657481
4-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645249
3-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645762
2-{2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 648333
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715
Ethyl 3-(1-ethyl-1H-1,2,3-benzotriazole-5-amido)benzoate
CID 16024913
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate (CID 863081) is ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCn2nnc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
The InChIKey is PVLVDLRQJQXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-25-18(24)13-7-9-14(10-8-13)19-17(23)11-12-22-16-6-4-3-5-15(16)20-21-22/h3-10H,2,11-12H2,1H3,(H,19,23).
What are the key properties of ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate has a molecular weight of 338.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(benzotriazol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 863081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).