tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

C25H28ClN3O4 — CID 18015197

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H28ClN3O4/c1-7-17-11-13-18(14-12-17)22(23(31)28-21-16(2)9-8-10-19(21)26)29(6)20(30)15-27-24(32)33-25(3,4)5/h1,8-14,22H,15H2,2-6H3,(H,27,32)(H,28,31)
InChIKeyKVMXNXFHIHQVRV-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015197) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015197
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H28ClN3O4/c1-7-17-11-13-18(14-12-17)22(23(31)28-21-16(2)9-8-10-19(21)26)29(6)20(30)15-27-24(32)33-25(3,4)5/h1,8-14,22H,15H2,2-6H3,(H,27,32)(H,28,31)
InChIKeyKVMXNXFHIHQVRV-UHFFFAOYSA-N
XLogP4.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-methylamino]-2-oxoethyl]carbamate
CID 18015242
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016622
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015167
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015812
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-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017432
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019427
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055667
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057377
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055382
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015197) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is KVMXNXFHIHQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-7-17-11-13-18(14-12-17)22(23(31)28-21-16(2)9-8-10-19(21)26)29(6)20(30)15-27-24(32)33-25(3,4)5/h1,8-14,22H,15H2,2-6H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 469.97 g/mol, XLogP of 4.29, 6 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-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).