[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

C24H35N3O7 — CID 4833820

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C24H35N3O7/c1-4-32-20-14-18(8-9-19(20)33-16-22(29)27-12-6-5-7-13-27)23(30)34-15-21(28)26-24(31)25-11-10-17(2)3/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H2,25,26,28,31)
InChIKeyXNYINQIZZCGYIX-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.51
Rot. Bonds11

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (PubChem CID 4833820) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
PubChem CID4833820
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C24H35N3O7/c1-4-32-20-14-18(8-9-19(20)33-16-22(29)27-12-6-5-7-13-27)23(30)34-15-21(28)26-24(31)25-11-10-17(2)3/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H2,25,26,28,31)
InChIKeyXNYINQIZZCGYIX-UHFFFAOYSA-N
XLogP2.51
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 42976907
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952991
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 30786174
[2-(methylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561800
N-(1-aminopropan-2-yl)-3-ethoxy-N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide;hydrochloride
CID 119582017
[2-(carbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535390
(2R)-2-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
CID 100641368
propyl 4-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]amino]benzoate
CID 26199007
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
N-[2,6-di(propan-2-yl)phenyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 26102370

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate (CID 4833820) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is CCOc1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
The InChIKey is XNYINQIZZCGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-4-32-20-14-18(8-9-19(20)33-16-22(29)27-12-6-5-7-13-27)23(30)34-15-21(28)26-24(31)25-11-10-17(2)3/h8-9,14,17H,4-7,10-13,15-16H2,1-3H3,(H2,25,26,28,31).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate has a molecular weight of 477.56 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate is sourced from PubChem (CID 4833820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).