tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate

C16H21Cl2NO3 — CID 22452656

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
SMILESCN(CC(CC=O)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)22-15(21)19(4)10-12(7-8-20)11-5-6-13(17)14(18)9-11/h5-6,8-9,12H,7,10H2,1-4H3
InChIKeyIXSRSYZHKFLVEK-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate (PubChem CID 22452656) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
PubChem CID22452656
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
SMILESCN(CC(CC=O)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)22-15(21)19(4)10-12(7-8-20)11-5-6-13(17)14(18)9-11/h5-6,8-9,12H,7,10H2,1-4H3
InChIKeyIXSRSYZHKFLVEK-UHFFFAOYSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate 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

3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
CID 54492746
3-(3,4-dichlorophenyl)-N-methoxy-N-methyl-5-oxopentanamide
CID 57063992
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
CID 54275892
N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-ethylbenzamide
CID 22137550
3-(3,4-dichlorophenyl)-N-(methoxymethyl)-5-oxopentanamide
CID 57022891
N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 56976945
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696257
tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
CID 68882033
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate (CID 22452656) is tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate is CN(CC(CC=O)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate?
The InChIKey is IXSRSYZHKFLVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-16(2,3)22-15(21)19(4)10-12(7-8-20)11-5-6-13(17)14(18)9-11/h5-6,8-9,12H,7,10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate has a molecular weight of 346.25 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 22452656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).