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

C26H30ClN3O4 — CID 18010007

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1
InChIInChI=1S/C26H30ClN3O4/c1-8-30(24(32)18(4)28-25(33)34-26(5,6)7)22(19-13-9-11-16(2)15-19)23(31)29-21-17(3)12-10-14-20(21)27/h1,9-15,18,22H,2-7H3,(H,28,33)(H,29,31)
InChIKeyYKAYJKRLUKAJBA-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.97
Rot. Bonds6

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010007) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010007
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1
InChIInChI=1S/C26H30ClN3O4/c1-8-30(24(32)18(4)28-25(33)34-26(5,6)7)22(19-13-9-11-16(2)15-19)23(31)29-21-17(3)12-10-14-20(21)27/h1,9-15,18,22H,2-7H3,(H,28,33)(H,29,31)
InChIKeyYKAYJKRLUKAJBA-UHFFFAOYSA-N
XLogP4.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010127
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013712
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012002
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021587
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038657
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021632
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038628
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010125
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055757
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009677
tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058742
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate (CID 18010007) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YKAYJKRLUKAJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-8-30(24(32)18(4)28-25(33)34-26(5,6)7)22(19-13-9-11-16(2)15-19)23(31)29-21-17(3)12-10-14-20(21)27/h1,9-15,18,22H,2-7H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 484.00 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).