tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C25H31N3O5 — CID 108917977

IUPACtert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31N3O5/c1-17-9-11-18(12-10-17)21(29)13-14-22(30)26-15-19-7-5-6-8-20(19)28-23(31)16-27-24(32)33-25(2,3)4/h5-12H,13-16H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)
InChIKeyBYDMBMMNVIQODB-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.74
Rot. Bonds9

About tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917977) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917977
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nametert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31N3O5/c1-17-9-11-18(12-10-17)21(29)13-14-22(30)26-15-19-7-5-6-8-20(19)28-23(31)16-27-24(32)33-25(2,3)4/h5-12H,13-16H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)
InChIKeyBYDMBMMNVIQODB-UHFFFAOYSA-N
XLogP3.74
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918179
tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917947
tert-butyl N-[2-[2-[[3-(3-fluorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918187
tert-butyl N-[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917974
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917977) is tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is Cc1ccc(C(=O)CCC(=O)NCc2ccccc2NC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is BYDMBMMNVIQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-9-11-18(12-10-17)21(29)13-14-22(30)26-15-19-7-5-6-8-20(19)28-23(31)16-27-24(32)33-25(2,3)4/h5-12H,13-16H2,1-4H3,(H,26,30)(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 3.74, 9 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-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).