tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

C25H28ClN3O5 — CID 18015842

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1O
InChIInChI=1S/C25H28ClN3O5/c1-7-29(19(30)14-27-24(33)34-25(4,5)6)21(17-12-8-11-16(3)22(17)31)23(32)28-20-15(2)10-9-13-18(20)26/h1,8-13,21,31H,14H2,2-6H3,(H,27,33)(H,28,32)
InChIKeyFBQVVYBRPDBHGI-UHFFFAOYSA-N
MW485.97 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015842) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015842
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1O
InChIInChI=1S/C25H28ClN3O5/c1-7-29(19(30)14-27-24(33)34-25(4,5)6)21(17-12-8-11-16(3)22(17)31)23(32)28-20-15(2)10-9-13-18(20)26/h1,8-13,21,31H,14H2,2-6H3,(H,27,33)(H,28,32)
InChIKeyFBQVVYBRPDBHGI-UHFFFAOYSA-N
XLogP4.29
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015812
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18015846
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015783
tert-butyl N-[2-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015836
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015838
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017553
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015392
tert-butyl N-[2-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018317
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015197
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015167
tert-butyl N-[1-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035507
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015842) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1O.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is FBQVVYBRPDBHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-7-29(19(30)14-27-24(33)34-25(4,5)6)21(17-12-8-11-16(3)22(17)31)23(32)28-20-15(2)10-9-13-18(20)26/h1,8-13,21,31H,14H2,2-6H3,(H,27,33)(H,28,32).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 485.97 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).