methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate

C16H23N3O5 — CID 57427966

IUPACmethyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC)c1ccccc1CO/N=C(C)/C(C)=N/OC
InChIInChI=1S/C16H23N3O5/c1-12(17-23-5)13(2)18-24-10-14-8-6-7-9-15(14)19(11-21-3)16(20)22-4/h6-9H,10-11H2,1-5H3/b17-12+,18-13+
InChIKeyQYWANWGDLMMSRM-PWDIZTEBSA-N
MW337.38 g/mol
LogP2.78
Rot. Bonds8

About methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate

methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate (PubChem CID 57427966) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
PubChem CID57427966
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate
SMILESCOCN(C(=O)OC)c1ccccc1CO/N=C(C)/C(C)=N/OC
InChIInChI=1S/C16H23N3O5/c1-12(17-23-5)13(2)18-24-10-14-8-6-7-9-15(14)19(11-21-3)16(20)22-4/h6-9H,10-11H2,1-5H3/b17-12+,18-13+
InChIKeyQYWANWGDLMMSRM-PWDIZTEBSA-N
XLogP2.78
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
methyl N-[2-[[(E)-1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-ethylcarbamate
CID 20667514
methyl 2-[[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]methoxyimino]propanoate
CID 139816164
CID 20667532
CID 20667532
methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
CID 139659808
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl N-methoxy-N-[2-[[(E)-1-phenylethylideneamino]oxymethyl]phenyl]carbamate
CID 20667655
sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
CID 172957427
methyl N-[2-[[1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-methoxycarbonylcarbamate
CID 54110696
methyl N-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]-5-methylphenyl]-N-methoxycarbamate
CID 20655882
methyl N-[2-[[(E)-1-(3-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667507
methyl N-methoxycarbonyl-N-[2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]carbamate
CID 20667648

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate?
The IUPAC name of methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate (CID 57427966) is methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate.
What is the SMILES notation for methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate?
The canonical SMILES for methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate is COCN(C(=O)OC)c1ccccc1CO/N=C(C)/C(C)=N/OC.
What is the InChIKey of methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate?
The InChIKey is QYWANWGDLMMSRM-PWDIZTEBSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-12(17-23-5)13(2)18-24-10-14-8-6-7-9-15(14)19(11-21-3)16(20)22-4/h6-9H,10-11H2,1-5H3/b17-12+,18-13+.
What are the key properties of methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate?
methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate has a molecular weight of 337.38 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-N-(methoxymethyl)carbamate is sourced from PubChem (CID 57427966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).