N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide

C15H21ClN2O3 — CID 126020491

IUPACN-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(C)=O)cc(Cl)c1O[C@H](C)CC
InChIInChI=1S/C15H21ClN2O3/c1-5-10(3)21-15-13(16)7-12(8-14(15)20-6-2)9-17-18-11(4)19/h7-10H,5-6H2,1-4H3,(H,18,19)/b17-9-/t10-/m1/s1
InChIKeyOJSXLBHWDZUIMF-LGQZLYSRSA-N
MW312.80 g/mol
LogP3.39
Rot. Bonds7

About N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide

N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 126020491) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide
PubChem CID126020491
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(C)=O)cc(Cl)c1O[C@H](C)CC
InChIInChI=1S/C15H21ClN2O3/c1-5-10(3)21-15-13(16)7-12(8-14(15)20-6-2)9-17-18-11(4)19/h7-10H,5-6H2,1-4H3,(H,18,19)/b17-9-/t10-/m1/s1
InChIKeyOJSXLBHWDZUIMF-LGQZLYSRSA-N
XLogP3.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126247020
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015756
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507222
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124553303
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
N-[4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]phenyl]acetamide
CID 126393613
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 19617998
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
N'-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9351925
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126381668

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide?
The IUPAC name of N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide (CID 126020491) is N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(C)=O)cc(Cl)c1O[C@H](C)CC.
What is the InChIKey of N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide?
The InChIKey is OJSXLBHWDZUIMF-LGQZLYSRSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-5-10(3)21-15-13(16)7-12(8-14(15)20-6-2)9-17-18-11(4)19/h7-10H,5-6H2,1-4H3,(H,18,19)/b17-9-/t10-/m1/s1.
What are the key properties of N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide?
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 312.80 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126020491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).