benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate

C17H23ClN2O4 — CID 59256379

IUPACbenzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)C(C)(C)C(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,14(18)21)15(22)19(3)10-11-20(4)16(23)24-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyJUSRQVQBEPFHKJ-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.51
Rot. Bonds7

About benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate

benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate (PubChem CID 59256379) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
PubChem CID59256379
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namebenzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)C(C)(C)C(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,14(18)21)15(22)19(3)10-11-20(4)16(23)24-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyJUSRQVQBEPFHKJ-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-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

benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59256369
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
3-amino-N,2,2-trimethyl-N-(2-phenylethyl)-3-sulfanylidenepropanamide
CID 65487462
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
benzyl N-[2-(furan-2-yl)ethyl]-N-methylcarbamate
CID 110733313
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate (CID 59256379) is benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)C(C)(C)C(=O)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is JUSRQVQBEPFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(2,14(18)21)15(22)19(3)10-11-20(4)16(23)24-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3.
What are the key properties of benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate?
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 354.83 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 59256379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).