tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C31H37N3O5 — CID 18066675

IUPACtert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1
InChIInChI=1S/C31H37N3O5/c1-6-34(27(23-13-8-7-9-14-23)28(36)32-25-15-11-10-12-21(25)2)29(37)26(33-30(38)39-31(3,4)5)20-22-16-18-24(35)19-17-22/h7-19,26-27,35H,6,20H2,1-5H3,(H,32,36)(H,33,38)
InChIKeyJRESAMKVBNKFJS-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.36
Rot. Bonds9

About tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18066675) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID18066675
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Nametert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1
InChIInChI=1S/C31H37N3O5/c1-6-34(27(23-13-8-7-9-14-23)28(36)32-25-15-11-10-12-21(25)2)29(37)26(33-30(38)39-31(3,4)5)20-22-16-18-24(35)19-17-22/h7-19,26-27,35H,6,20H2,1-5H3,(H,32,36)(H,33,38)
InChIKeyJRESAMKVBNKFJS-UHFFFAOYSA-N
XLogP5.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215992
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18068430
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066828
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210367
tert-butyl N-[1-[2-hydroxyethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068145
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068265
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18068415
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210067
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18212272
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066671
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066767
tert-butyl N-[1-[cyanomethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18066675) is tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JRESAMKVBNKFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-6-34(27(23-13-8-7-9-14-23)28(36)32-25-15-11-10-12-21(25)2)29(37)26(33-30(38)39-31(3,4)5)20-22-16-18-24(35)19-17-22/h7-19,26-27,35H,6,20H2,1-5H3,(H,32,36)(H,33,38).
What are the key properties of tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 5.36, 9 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-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).