azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one

C16H24N4O4 — CID 172962636

IUPACazane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one
SMILESCCO/N=C(C)/C(C)=N/Oc1ncccc1/C(=C\OC)C(C)=O.N
InChIInChI=1S/C16H21N3O4.H3N/c1-6-22-18-11(2)12(3)19-23-16-14(8-7-9-17-16)15(10-21-5)13(4)20;/h7-10H,6H2,1-5H3;1H3/b15-10-,18-11+,19-12+;
InChIKeyJABRJNLLZWTLER-QDOLEPNJSA-N
MW336.39 g/mol
LogP2.99
Rot. Bonds8

About azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one

azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one (PubChem CID 172962636) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Nameazane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one
PubChem CID172962636
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nameazane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one
SMILESCCO/N=C(C)/C(C)=N/Oc1ncccc1/C(=C\OC)C(C)=O.N
InChIInChI=1S/C16H21N3O4.H3N/c1-6-22-18-11(2)12(3)19-23-16-14(8-7-9-17-16)15(10-21-5)13(4)20;/h7-10H,6H2,1-5H3;1H3/b15-10-,18-11+,19-12+;
InChIKeyJABRJNLLZWTLER-QDOLEPNJSA-N
XLogP2.99
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one with MolForge

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Related Compounds

methyl (E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]but-2-enoate
CID 59954813
(2E)-2-[2-[(E)-3-ethyliminobutan-2-ylideneamino]oxy-3-pyridinyl]-2-methoxyimino-N-methylacetamide
CID 59954795
methyl (2Z)-2-methoxyimino-2-[2-(propan-2-ylideneamino)oxy-3-pyridinyl]acetate
CID 20653020
methyl 2-[2-[3-(hydroxymethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
CID 54271872
methyl (Z)-2-[2-[3-(chloromethyl)phenoxy]-3-pyridinyl]-3-methoxyprop-2-enoate
CID 67897789
methyl (E)-3-methoxy-2-[3-methyl-2-[[(E)-1-[2-(trifluoromethyl)-3-pyridinyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 162729220
2-N,3-N-diethoxybutane-2,3-diimine
CID 20677078
methyl (Z)-3-methoxy-2-[4-[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxy-6-methylpyrimidin-5-yl]prop-2-enoate
CID 59951735
2-but-3-enoxypyridine-3-carboxylic acid
CID 43128784
1-(2-ethoxy-3-pyridinyl)propan-2-one
CID 83875082
methyl 2-[(2-ethoxypyridine-3-carbonyl)amino]acetate
CID 27682250
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695

Frequently Asked Questions

What is the IUPAC name of azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one?
The IUPAC name of azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one (CID 172962636) is azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one.
What is the SMILES notation for azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one?
The canonical SMILES for azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one is CCO/N=C(C)/C(C)=N/Oc1ncccc1/C(=C\OC)C(C)=O.N.
What is the InChIKey of azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one?
The InChIKey is JABRJNLLZWTLER-QDOLEPNJSA-N. The full InChI is InChI=1S/C16H21N3O4.H3N/c1-6-22-18-11(2)12(3)19-23-16-14(8-7-9-17-16)15(10-21-5)13(4)20;/h7-10H,6H2,1-5H3;1H3/b15-10-,18-11+,19-12+;.
What are the key properties of azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one?
azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-3-[2-[(E)-[(3E)-3-ethoxyiminobutan-2-ylidene]amino]oxy-3-pyridinyl]-4-methoxybut-3-en-2-one is sourced from PubChem (CID 172962636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).