tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate

C18H27N3O4 — CID 108917175

IUPACtert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
SMILESCCCCC(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O4/c1-5-6-10-15(22)20-13-8-7-9-14(11-13)21-16(23)12-19-17(24)25-18(2,3)4/h7-9,11H,5-6,10,12H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyPDXRHUZVZIXUHY-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate (PubChem CID 108917175) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
PubChem CID108917175
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
SMILESCCCCC(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O4/c1-5-6-10-15(22)20-13-8-7-9-14(11-13)21-16(23)12-19-17(24)25-18(2,3)4/h7-9,11H,5-6,10,12H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyPDXRHUZVZIXUHY-UHFFFAOYSA-N
XLogP3.28
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-[4-(2-chlorophenoxy)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108917155
tert-butyl N-[2-[3-[[(E)-3-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917276
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917267
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917139
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917245
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate (CID 108917175) is tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate is CCCCC(=O)Nc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate?
The InChIKey is PDXRHUZVZIXUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-5-6-10-15(22)20-13-8-7-9-14(11-13)21-16(23)12-19-17(24)25-18(2,3)4/h7-9,11H,5-6,10,12H2,1-4H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate is sourced from PubChem (CID 108917175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).