tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate

C25H31N3O5 — CID 108920034

IUPACtert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H31N3O5/c1-17-8-10-18(11-9-17)21(29)12-13-22(30)27-19-6-5-7-20(16-19)28-23(31)14-15-26-24(32)33-25(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)
InChIKeySFDJRJHOLDVRSG-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.45
Rot. Bonds9

About tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920034) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
PubChem CID108920034
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nametert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C25H31N3O5/c1-17-8-10-18(11-9-17)21(29)12-13-22(30)27-19-6-5-7-20(16-19)28-23(31)14-15-26-24(32)33-25(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,26,32)(H,27,30)(H,28,31)
InChIKeySFDJRJHOLDVRSG-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920089
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580
N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26757675
N-(3-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26579364
tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
CID 108920014
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108746207
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate (CID 108920034) is tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate is Cc1ccc(C(=O)CCC(=O)Nc2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is SFDJRJHOLDVRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-8-10-18(11-9-17)21(29)12-13-22(30)27-19-6-5-7-20(16-19)28-23(31)14-15-26-24(32)33-25(2,3)4/h5-11,16H,12-15H2,1-4H3,(H,26,32)(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).