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

C18H18N4O3 — CID 645409

IUPACethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc32)c1
InChIInChI=1S/C18H18N4O3/c1-2-25-18(24)13-6-5-7-14(12-13)19-17(23)10-11-22-16-9-4-3-8-15(16)20-21-22/h3-9,12H,2,10-11H2,1H3,(H,19,23)
InChIKeyLCENMSNDTWGWCL-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.64
Rot. Bonds6

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

ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate (PubChem CID 645409) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate
PubChem CID645409
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nameethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc32)c1
InChIInChI=1S/C18H18N4O3/c1-2-25-18(24)13-6-5-7-14(12-13)19-17(23)10-11-22-16-9-4-3-8-15(16)20-21-22/h3-9,12H,2,10-11H2,1H3,(H,19,23)
InChIKeyLCENMSNDTWGWCL-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

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
Z-Phe-Bt
CID 12995544
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
Prop-2-ynyl 2-(benzotriazole-1-carbonyl)benzoate
CID 658532
4-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 863081
Ethyl 3-(1-ethyl-1H-1,2,3-benzotriazole-5-amido)benzoate
CID 16024913
methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
CID 2823339
1-cyclopentyl-N-(4-ethoxyphenyl)-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate (CID 645409) is ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc32)c1.
What is the InChIKey of ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
The InChIKey is LCENMSNDTWGWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-25-18(24)13-6-5-7-14(12-13)19-17(23)10-11-22-16-9-4-3-8-15(16)20-21-22/h3-9,12H,2,10-11H2,1H3,(H,19,23).
What are the key properties of ethyl 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate?
ethyl 3-[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 3-[3-(benzotriazol-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 645409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).