tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C24H29N3O5 — CID 108918615

IUPACtert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCOc1cccc(/C=C/C(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-23(30)26-16-22(29)27-19-9-5-8-18(13-19)15-25-21(28)12-11-17-7-6-10-20(14-17)31-4/h5-14H,15-16H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)/b12-11+
InChIKeyKZNDBGQXTBEPQT-VAWYXSNFSA-N
MW439.51 g/mol
LogP3.49
Rot. Bonds8

About tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918615) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918615
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCOc1cccc(/C=C/C(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C24H29N3O5/c1-24(2,3)32-23(30)26-16-22(29)27-19-9-5-8-18(13-19)15-25-21(28)12-11-17-7-6-10-20(14-17)31-4/h5-14H,15-16H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)/b12-11+
InChIKeyKZNDBGQXTBEPQT-VAWYXSNFSA-N
XLogP3.49
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918842
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
N-[3-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55864061
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921493
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108918282
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917788
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918615) is tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is COc1cccc(/C=C/C(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is KZNDBGQXTBEPQT-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-24(2,3)32-23(30)26-16-22(29)27-19-9-5-8-18(13-19)15-25-21(28)12-11-17-7-6-10-20(14-17)31-4/h5-14H,15-16H2,1-4H3,(H,25,28)(H,26,30)(H,27,29)/b12-11+.
What are the key properties of tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).