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

C25H31N3O5 — CID 108917580

IUPACtert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O5/c1-17-5-9-19(10-6-17)21(29)13-14-22(30)26-15-18-7-11-20(12-8-18)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)
InChIKeyKRTHIIKKMDXXCK-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.74
Rot. Bonds9

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

tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108917580) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108917580
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nametert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O5/c1-17-5-9-19(10-6-17)21(29)13-14-22(30)26-15-18-7-11-20(12-8-18)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)
InChIKeyKRTHIIKKMDXXCK-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-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917977
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917800
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108923141
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
tert-butyl N-[2-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917582
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920034
tert-butyl N-[2-[4-[[(4-ethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917576
tert-butyl N-[2-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108917580) is tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is Cc1ccc(C(=O)CCC(=O)NCc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is KRTHIIKKMDXXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-5-9-19(10-6-17)21(29)13-14-22(30)26-15-18-7-11-20(12-8-18)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-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[[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-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).