tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate

C27H34ClN3O4 — CID 18017222

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H34ClN3O4/c1-7-15-31(22(32)17-29-26(34)35-27(4,5)6)24(20-13-10-12-19(8-2)16-20)25(33)30-23-18(3)11-9-14-21(23)28/h8-14,16,24H,2,7,15,17H2,1,3-6H3,(H,29,34)(H,30,33)
InChIKeyZOFJRXQVMPVTPV-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 18017222) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
PubChem CID18017222
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H34ClN3O4/c1-7-15-31(22(32)17-29-26(34)35-27(4,5)6)24(20-13-10-12-19(8-2)16-20)25(33)30-23-18(3)11-9-14-21(23)28/h8-14,16,24H,2,7,15,17H2,1,3-6H3,(H,29,34)(H,30,33)
InChIKeyZOFJRXQVMPVTPV-UHFFFAOYSA-N
XLogP5.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016938
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016083
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214614
tert-butyl N-[5-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062822
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017253
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068522
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043442
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043157
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034037
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (CID 18017222) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(CCC)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The InChIKey is ZOFJRXQVMPVTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-7-15-31(22(32)17-29-26(34)35-27(4,5)6)24(20-13-10-12-19(8-2)16-20)25(33)30-23-18(3)11-9-14-21(23)28/h8-14,16,24H,2,7,15,17H2,1,3-6H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 500.04 g/mol, XLogP of 5.73, 9 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-(3-ethenylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).