tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate

C14H19ClN2O4 — CID 136831624

IUPACtert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC(C)(C)C)cc(Cl)c1O
InChIInChI=1S/C14H19ClN2O4/c1-5-20-11-7-9(6-10(15)12(11)18)8-16-17-13(19)21-14(2,3)4/h6-8,18H,5H2,1-4H3,(H,17,19)/b16-8-
InChIKeyBQDNDWFYFGHIMD-PXNMLYILSA-N
MW314.77 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate

tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate (PubChem CID 136831624) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
PubChem CID136831624
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Nametert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC(C)(C)C)cc(Cl)c1O
InChIInChI=1S/C14H19ClN2O4/c1-5-20-11-7-9(6-10(15)12(11)18)8-16-17-13(19)21-14(2,3)4/h6-8,18H,5H2,1-4H3,(H,17,19)/b16-8-
InChIKeyBQDNDWFYFGHIMD-PXNMLYILSA-N
XLogP3.30
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

tert-butyl N-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 9074660
4-tert-butyl-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135582484
[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137085188
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135710501
5-bromo-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1381873
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135784386
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate (CID 136831624) is tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate is CCOc1cc(/C=N\NC(=O)OC(C)(C)C)cc(Cl)c1O.
What is the InChIKey of tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
The InChIKey is BQDNDWFYFGHIMD-PXNMLYILSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-5-20-11-7-9(6-10(15)12(11)18)8-16-17-13(19)21-14(2,3)4/h6-8,18H,5H2,1-4H3,(H,17,19)/b16-8-.
What are the key properties of tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate has a molecular weight of 314.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 136831624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).