tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate

C20H29N3O4 — CID 108918264

IUPACtert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC/C(C)=C/C(=O)Nc1ccccc1CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O4/c1-6-14(2)11-17(24)23-16-10-8-7-9-15(16)12-21-18(25)13-22-19(26)27-20(3,4)5/h7-11H,6,12-13H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/b14-11+
InChIKeyJVSYZAUPRPLJNS-SDNWHVSQSA-N
MW375.47 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108918264) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108918264
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC/C(C)=C/C(=O)Nc1ccccc1CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N3O4/c1-6-14(2)11-17(24)23-16-10-8-7-9-15(16)12-21-18(25)13-22-19(26)27-20(3,4)5/h7-11H,6,12-13H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/b14-11+
InChIKeyJVSYZAUPRPLJNS-SDNWHVSQSA-N
XLogP3.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.12
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-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918244
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-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918254
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
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-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[3-[[(E)-3-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917276
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide
CID 108923829
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918263
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-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108918264) is tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is CC/C(C)=C/C(=O)Nc1ccccc1CNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is JVSYZAUPRPLJNS-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-6-14(2)11-17(24)23-16-10-8-7-9-15(16)12-21-18(25)13-22-19(26)27-20(3,4)5/h7-11H,6,12-13H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/b14-11+.
What are the key properties of tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 375.47 g/mol, XLogP of 3.12, 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-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).