tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C25H33N3O5 — CID 18009690

IUPACtert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O
InChIInChI=1S/C25H33N3O5/c1-7-28(23(31)17(3)26-24(32)33-25(4,5)6)21(18-13-9-11-15-20(18)29)22(30)27-19-14-10-8-12-16(19)2/h8-15,17,21,29H,7H2,1-6H3,(H,26,32)(H,27,30)
InChIKeyMKLSIRWVZVCXCE-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18009690) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18009690
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O
InChIInChI=1S/C25H33N3O5/c1-7-28(23(31)17(3)26-24(32)33-25(4,5)6)21(18-13-9-11-15-20(18)29)22(30)27-19-14-10-8-12-16(19)2/h8-15,17,21,29H,7H2,1-6H3,(H,26,32)(H,27,30)
InChIKeyMKLSIRWVZVCXCE-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032490
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009692
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009686
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055305
tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013125
tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014700
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021660
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013845
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055485
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055293
tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035340
tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18009690) is tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MKLSIRWVZVCXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-7-28(23(31)17(3)26-24(32)33-25(4,5)6)21(18-13-9-11-15-20(18)29)22(30)27-19-14-10-8-12-16(19)2/h8-15,17,21,29H,7H2,1-6H3,(H,26,32)(H,27,30).
What are the key properties of tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18009690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).