ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate

C18H26N2O5 — CID 113063271

IUPACethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C18H26N2O5/c1-6-24-16(22)14-7-9-15(10-8-14)20(13(2)21)12-11-19-17(23)25-18(3,4)5/h7-10H,6,11-12H2,1-5H3,(H,19,23)
InChIKeyNCBDVOVOSYFIGG-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate

ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate (PubChem CID 113063271) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
PubChem CID113063271
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C18H26N2O5/c1-6-24-16(22)14-7-9-15(10-8-14)20(13(2)21)12-11-19-17(23)25-18(3,4)5/h7-10H,6,11-12H2,1-5H3,(H,19,23)
InChIKeyNCBDVOVOSYFIGG-UHFFFAOYSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
ethyl N-[2-(N,4-diacetylanilino)ethyl]carbamate
CID 113061688
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
tert-butyl N-[2-(N-acetyl-4-cyanoanilino)ethyl]carbamate
CID 113064370
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
methyl N-[2-(N-acetyl-4-ethylanilino)ethyl]carbamate
CID 113058449
tert-butyl N-[2-(N-acetyl-3,4-dimethoxyanilino)ethyl]carbamate
CID 113061339
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
tert-butyl N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]carbamate
CID 113062437
methyl 4-[acetyl-[2-[(4-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113062028
ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 177359460

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate (CID 113063271) is ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate is CCOC(=O)c1ccc(N(CCNC(=O)OC(C)(C)C)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate?
The InChIKey is NCBDVOVOSYFIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-6-24-16(22)14-7-9-15(10-8-14)20(13(2)21)12-11-19-17(23)25-18(3,4)5/h7-10H,6,11-12H2,1-5H3,(H,19,23).
What are the key properties of ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate?
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate has a molecular weight of 350.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate is sourced from PubChem (CID 113063271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).