(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate

C13H17N3O4 — CID 135406145

IUPAC(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate
SMILESCOc1ccc(COC(=O)NN=C(C)C(C)=NO)cc1
InChIInChI=1S/C13H17N3O4/c1-9(10(2)16-18)14-15-13(17)20-8-11-4-6-12(19-3)7-5-11/h4-7,18H,8H2,1-3H3,(H,15,17)
InChIKeyCSNDOAPSWUZKPK-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.15
Rot. Bonds5

About (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate

(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate (PubChem CID 135406145) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate
PubChem CID135406145
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate
SMILESCOc1ccc(COC(=O)NN=C(C)C(C)=NO)cc1
InChIInChI=1S/C13H17N3O4/c1-9(10(2)16-18)14-15-13(17)20-8-11-4-6-12(19-3)7-5-11/h4-7,18H,8H2,1-3H3,(H,15,17)
InChIKeyCSNDOAPSWUZKPK-UHFFFAOYSA-N
XLogP2.15
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl N-[[4-(tert-butylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 4247704
(4-methoxyphenyl)methyl N-[(Z)-[4-(benzylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 92540458
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
(4-methoxyphenyl)methyl N-[(Z)-[4-(4-anilinoanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 6382636
methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate
CID 136643574
benzyl N-[(Z)-(4-methoxyphenyl)methylideneamino]carbamate
CID 6091794
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl silylformate
CID 123289214
benzyl N-[(4-methoxyphenyl)diazenyl]carbamate;carbamic acid
CID 136641675
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
(4-methoxyphenyl)methyl N-[(E)-[4-(2-methyl-5-nitroanilino)-4-oxobutan-2-ylidene]amino]carbamate
CID 46501559
N-(butan-2-ylideneamino)-2-(4-methoxyphenyl)acetamide
CID 968760

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate (CID 135406145) is (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate is COc1ccc(COC(=O)NN=C(C)C(C)=NO)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate?
The InChIKey is CSNDOAPSWUZKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(10(2)16-18)14-15-13(17)20-8-11-4-6-12(19-3)7-5-11/h4-7,18H,8H2,1-3H3,(H,15,17).
What are the key properties of (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate?
(4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate has a molecular weight of 279.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-(3-hydroxyiminobutan-2-ylideneamino)carbamate is sourced from PubChem (CID 135406145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).