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

C19H27N3O4 — CID 108918244

IUPACtert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
SMILESCC/C=C/C(=O)Nc1ccccc1CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4/c1-5-6-11-16(23)22-15-10-8-7-9-14(15)12-20-17(24)13-21-18(25)26-19(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/b11-6+
InChIKeyQBNDPFPUXJXTAY-IZZDOVSWSA-N
MW361.44 g/mol
LogP2.73
Rot. Bonds7

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

tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate (PubChem CID 108918244) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
PubChem CID108918244
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
SMILESCC/C=C/C(=O)Nc1ccccc1CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4/c1-5-6-11-16(23)22-15-10-8-7-9-14(15)12-20-17(24)13-21-18(25)26-19(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/b11-6+
InChIKeyQBNDPFPUXJXTAY-IZZDOVSWSA-N
XLogP2.73
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.73
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-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918264
tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918216
tert-butyl N-[2-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918228
tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918254
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-oxo-2-[4-[[(E)-pent-2-enoyl]amino]anilino]ethyl]carbamate
CID 108917066
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921123
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate (CID 108918244) is tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate is CC/C=C/C(=O)Nc1ccccc1CNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate?
The InChIKey is QBNDPFPUXJXTAY-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-6-11-16(23)22-15-10-8-7-9-14(15)12-20-17(24)13-21-18(25)26-19(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/b11-6+.
What are the key properties of tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate has a molecular weight of 361.44 g/mol, XLogP of 2.73, 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-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 108918244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).