tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate

C19H28Cl2N2O4 — CID 70963713

IUPACtert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)C(C(=O)Nc1ccc(Cl)c(Cl)c1)N(CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28Cl2N2O4/c1-12(2)16(17(25)22-13-7-8-14(20)15(21)11-13)23(9-6-10-24)18(26)27-19(3,4)5/h7-8,11-12,16,24H,6,9-10H2,1-5H3,(H,22,25)
InChIKeyZEBZWVMRECLELY-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate (PubChem CID 70963713) has the molecular formula C19H28Cl2N2O4 and a molecular weight of 419.35 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate
PubChem CID70963713
Molecular FormulaC19H28Cl2N2O4
Molecular Weight419.35 g/mol
Exact Mass418.14
IUPAC Nametert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)C(C(=O)Nc1ccc(Cl)c(Cl)c1)N(CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28Cl2N2O4/c1-12(2)16(17(25)22-13-7-8-14(20)15(21)11-13)23(9-6-10-24)18(26)27-19(3,4)5/h7-8,11-12,16,24H,6,9-10H2,1-5H3,(H,22,25)
InChIKeyZEBZWVMRECLELY-UHFFFAOYSA-N
XLogP4.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl] N-tert-butylcarbamate
CID 175522325
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
CID 70963514
N-(3,4-dichlorophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119670901
N-(3-amino-4-chlorophenyl)-2-(dimethylamino)-3-methylbutanamide
CID 82224820
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate (CID 70963713) is tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate is CC(C)C(C(=O)Nc1ccc(Cl)c(Cl)c1)N(CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is ZEBZWVMRECLELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N2O4/c1-12(2)16(17(25)22-13-7-8-14(20)15(21)11-13)23(9-6-10-24)18(26)27-19(3,4)5/h7-8,11-12,16,24H,6,9-10H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 419.35 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 70963713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).