tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C27H37N3O4 — CID 18011445

IUPACtert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1
InChIInChI=1S/C27H37N3O4/c1-8-17-30(25(32)20(4)28-26(33)34-27(5,6)7)23(21-15-13-18(2)14-16-21)24(31)29-22-12-10-9-11-19(22)3/h9-16,20,23H,8,17H2,1-7H3,(H,28,33)(H,29,31)
InChIKeyJRDNMXHNOIGVRX-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.14
Rot. Bonds8

About tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011445) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011445
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1
InChIInChI=1S/C27H37N3O4/c1-8-17-30(25(32)20(4)28-26(33)34-27(5,6)7)23(21-15-13-18(2)14-16-21)24(31)29-22-12-10-9-11-19(22)3/h9-16,20,23H,8,17H2,1-7H3,(H,28,33)(H,29,31)
InChIKeyJRDNMXHNOIGVRX-UHFFFAOYSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051345
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039975
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012873
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014295
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014055
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048780
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040140
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024300
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034290
tert-butyl N-[3-methyl-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 18042225
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045840
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18011445) is tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JRDNMXHNOIGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-8-17-30(25(32)20(4)28-26(33)34-27(5,6)7)23(21-15-13-18(2)14-16-21)24(31)29-22-12-10-9-11-19(22)3/h9-16,20,23H,8,17H2,1-7H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 5.14, 8 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-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).