tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate

C17H22ClN3O3 — CID 59364383

IUPACtert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCN(C(=O)CN(C)C(=O)OC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H22ClN3O3/c1-17(2,3)24-16(23)20(5)12-15(22)21(10-9-19-4)14-8-6-7-13(18)11-14/h6-8,11H,9-10,12H2,1-3,5H3
InChIKeyOEIONYOADQKODK-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 59364383) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate
PubChem CID59364383
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Nametert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate
SMILES[C-]#[N+]CCN(C(=O)CN(C)C(=O)OC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H22ClN3O3/c1-17(2,3)24-16(23)20(5)12-15(22)21(10-9-19-4)14-8-6-7-13(18)11-14/h6-8,11H,9-10,12H2,1-3,5H3
InChIKeyOEIONYOADQKODK-UHFFFAOYSA-N
XLogP3.46
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-[2-(N-ethoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 54222238
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
3-(3-chloro-N-(2-chloroacetyl)anilino)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 22254314
tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate
CID 155639443
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
CID 19104095
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
tert-butyl N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
tert-butyl N-[3-(2-isocyanoethoxy)propyl]-N-methylcarbamate
CID 165383523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate (CID 59364383) is tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate is [C-]#[N+]CCN(C(=O)CN(C)C(=O)OC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is OEIONYOADQKODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-17(2,3)24-16(23)20(5)12-15(22)21(10-9-19-4)14-8-6-7-13(18)11-14/h6-8,11H,9-10,12H2,1-3,5H3.
What are the key properties of tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[3-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 351.83 g/mol, XLogP of 3.46, 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-chloro-N-(2-isocyanoethyl)anilino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 59364383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).