ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate

C16H22ClN3O4 — CID 5114176

IUPACethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C(C)(C)C(C)=NOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c1-6-23-15(22)20(5)16(3,4)11(2)19-24-14(21)18-13-9-7-8-12(17)10-13/h7-10H,6H2,1-5H3,(H,18,21)
InChIKeyBQDKYUUUONRETQ-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.13
Rot. Bonds5

About ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate

ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate (PubChem CID 5114176) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate
PubChem CID5114176
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nameethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C(C)(C)C(C)=NOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O4/c1-6-23-15(22)20(5)16(3,4)11(2)19-24-14(21)18-13-9-7-8-12(17)10-13/h7-10H,6H2,1-5H3,(H,18,21)
InChIKeyBQDKYUUUONRETQ-UHFFFAOYSA-N
XLogP4.13
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
(benzhydrylideneamino) N-(3-chlorophenyl)carbamate
CID 3836525
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
methyl N-(3-chlorophenyl)carbamate
CID 16529
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
[(E)-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]amino] N-(3-chlorophenyl)carbamate
CID 6949721
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
2-(dimethylcarbamoylamino)ethyl N-(3-chlorophenyl)carbamate
CID 71675480
[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 2821570

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate (CID 5114176) is ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate is CCOC(=O)N(C)C(C)(C)C(C)=NOC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate?
The InChIKey is BQDKYUUUONRETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-6-23-15(22)20(5)16(3,4)11(2)19-24-14(21)18-13-9-7-8-12(17)10-13/h7-10H,6H2,1-5H3,(H,18,21).
What are the key properties of ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate?
ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate has a molecular weight of 355.82 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(3-chlorophenyl)carbamoyloxyimino]-2-methylbutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 5114176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).