tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate

C22H25ClN2O4 — CID 139414140

IUPACtert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H25ClN2O4/c1-5-17(25-21(28)29-22(2,3)4)20(27)24-18-12-11-15(23)13-16(18)19(26)14-9-7-6-8-10-14/h6-13,17H,5H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyDCQFDDYRVMSWRP-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate (PubChem CID 139414140) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
PubChem CID139414140
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Nametert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H25ClN2O4/c1-5-17(25-21(28)29-22(2,3)4)20(27)24-18-12-11-15(23)13-16(18)19(26)14-9-7-6-8-10-14/h6-13,17H,5H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyDCQFDDYRVMSWRP-UHFFFAOYSA-N
XLogP4.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]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

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 169180845
tert-butyl N-[(2R)-1-[4-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139414113
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92681200
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxyphenoxy)butanamide
CID 99952036
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
CID 166771269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate (CID 139414140) is tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate?
The InChIKey is DCQFDDYRVMSWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-5-17(25-21(28)29-22(2,3)4)20(27)24-18-12-11-15(23)13-16(18)19(26)14-9-7-6-8-10-14/h6-13,17H,5H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate has a molecular weight of 416.91 g/mol, XLogP of 4.81, 6 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-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139414140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).