tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate

C18H25N3O4 — CID 108917066

IUPACtert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
SMILESCC/C=C/C(=O)Nc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-5-6-7-15(22)20-13-8-10-14(11-9-13)21-16(23)12-19-17(24)25-18(2,3)4/h6-11H,5,12H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)/b7-6+
InChIKeyPRBBGVRHDUWFQG-VOTSOKGWSA-N
MW347.42 g/mol
LogP3.05
Rot. Bonds6

About tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate (PubChem CID 108917066) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
PubChem CID108917066
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
SMILESCC/C=C/C(=O)Nc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-5-6-7-15(22)20-13-8-10-14(11-9-13)21-16(23)12-19-17(24)25-18(2,3)4/h6-11H,5,12H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)/b7-6+
InChIKeyPRBBGVRHDUWFQG-VOTSOKGWSA-N
XLogP3.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918244
tert-butyl N-[2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917054
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917267
tert-butyl N-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917028
tert-butyl N-[2-[3-[[(E)-3-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917276
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
tert-butyl N-[2-[4-[(2-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916913
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate (CID 108917066) is tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate is CC/C=C/C(=O)Nc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate?
The InChIKey is PRBBGVRHDUWFQG-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-5-6-7-15(22)20-13-8-10-14(11-9-13)21-16(23)12-19-17(24)25-18(2,3)4/h6-11H,5,12H2,1-4H3,(H,19,24)(H,20,22)(H,21,23)/b7-6+.
What are the key properties of tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 3.05, 6 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-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate is sourced from PubChem (CID 108917066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).