N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide

C13H17ClN2O2 — CID 118459631

IUPACN-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide
SMILESCCc1cccc(C(=O)NCl)c1CON=C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-4-10-6-5-7-11(13(17)15-14)12(10)8-18-16-9(2)3/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyHXNFDGIKXGGSFN-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.05
Rot. Bonds5

About N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide

N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide (PubChem CID 118459631) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide.

Molecular Properties

Compound NameN-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide
PubChem CID118459631
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide
SMILESCCc1cccc(C(=O)NCl)c1CON=C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-4-10-6-5-7-11(13(17)15-14)12(10)8-18-16-9(2)3/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyHXNFDGIKXGGSFN-UHFFFAOYSA-N
XLogP3.05
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
CID 21350017
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
2-[(butan-2-ylideneamino)oxymethyl]-3-ethylbenzaldehyde
CID 144635517
N-chloro-2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylbenzamide
CID 129110227
(propan-2-ylideneamino) N-(2,6-diethylphenyl)carbamate
CID 4689437
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
N-[(2-ethyl-6-isocyanatophenyl)methoxy]butan-2-imine
CID 118459573
N-[(E)-1-(2,3-diethylphenyl)ethylideneamino]-N-methylmethanamine
CID 172928171
N-[C-[(Z)-N-methoxy-C-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]carbonimidoyl]-N-methylcarbonimidoyl]acetamide
CID 90935742
2-ethyl-N-methyl-3-propylbenzamide
CID 175322097

Frequently Asked Questions

What is the IUPAC name of N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide?
The IUPAC name of N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide (CID 118459631) is N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide.
What is the SMILES notation for N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide?
The canonical SMILES for N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide is CCc1cccc(C(=O)NCl)c1CON=C(C)C.
What is the InChIKey of N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide?
The InChIKey is HXNFDGIKXGGSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-4-10-6-5-7-11(13(17)15-14)12(10)8-18-16-9(2)3/h5-7H,4,8H2,1-3H3,(H,15,17).
What are the key properties of N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide?
N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide has a molecular weight of 268.74 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-ethyl-2-[(propan-2-ylideneamino)oxymethyl]benzamide is sourced from PubChem (CID 118459631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).