tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C25H33N3O5 — CID 18015555

IUPACtert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O
InChIInChI=1S/C25H33N3O5/c1-7-28(20(29)15-26-24(32)33-25(4,5)6)21(18-13-10-12-17(3)22(18)30)23(31)27-19-14-9-8-11-16(19)2/h8-14,21,30H,7,15H2,1-6H3,(H,26,32)(H,27,31)
InChIKeyMEFWNJUSNXRNKP-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18015555) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18015555
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O
InChIInChI=1S/C25H33N3O5/c1-7-28(20(29)15-26-24(32)33-25(4,5)6)21(18-13-10-12-17(3)22(18)30)23(31)27-19-14-9-8-11-16(19)2/h8-14,21,30H,7,15H2,1-6H3,(H,26,32)(H,27,31)
InChIKeyMEFWNJUSNXRNKP-UHFFFAOYSA-N
XLogP4.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015552
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[2-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015645
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017266
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017260
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015392
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015579
tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016260
tert-butyl N-[2-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019827
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019825
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397
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-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18015555) is tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(C)c1O.
What is the InChIKey of tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is MEFWNJUSNXRNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-7-28(20(29)15-26-24(32)33-25(4,5)6)21(18-13-10-12-17(3)22(18)30)23(31)27-19-14-9-8-11-16(19)2/h8-14,21,30H,7,15H2,1-6H3,(H,26,32)(H,27,31).
What are the key properties of tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).