tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

C26H33N3O4 — CID 18016260

IUPACtert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C26H33N3O4/c1-7-16-29(22(30)17-27-25(32)33-26(4,5)6)23(20-14-10-8-12-18(20)2)24(31)28-21-15-11-9-13-19(21)3/h7-15,23H,1,16-17H2,2-6H3,(H,27,32)(H,28,31)
InChIKeyOFTDPJUKODVFTC-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.52
Rot. Bonds8

About tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016260) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
PubChem CID18016260
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C
InChIInChI=1S/C26H33N3O4/c1-7-16-29(22(30)17-27-25(32)33-26(4,5)6)23(20-14-10-8-12-18(20)2)24(31)28-21-15-11-9-13-19(21)3/h7-15,23H,1,16-17H2,2-6H3,(H,27,32)(H,28,31)
InChIKeyOFTDPJUKODVFTC-UHFFFAOYSA-N
XLogP4.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016404
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016464
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015555
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016471
tert-butyl N-[2-[butyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018765
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016354
tert-butyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
CID 18016415
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015255
tert-butyl N-[1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010557
tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015945
tert-butyl N-[2-[butan-2-yl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016260) is tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is C=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The InChIKey is OFTDPJUKODVFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-7-16-29(22(30)17-27-25(32)33-26(4,5)6)23(20-14-10-8-12-18(20)2)24(31)28-21-15-11-9-13-19(21)3/h7-15,23H,1,16-17H2,2-6H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).