N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide

C13H16ClNO2 — CID 81430637

IUPACN-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC/C=C/CCl
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-8-4-3-7-11(12)13(16)15-10-6-5-9-14/h3-8H,2,9-10H2,1H3,(H,15,16)/b6-5+
InChIKeyYRWWGNYRFFGLEI-AATRIKPKSA-N
MW253.73 g/mol
LogP2.61
Rot. Bonds6

About N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide

N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide (PubChem CID 81430637) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
PubChem CID81430637
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC/C=C/CCl
InChIInChI=1S/C13H16ClNO2/c1-2-17-12-8-4-3-7-11(12)13(16)15-10-6-5-9-14/h3-8H,2,9-10H2,1H3,(H,15,16)/b6-5+
InChIKeyYRWWGNYRFFGLEI-AATRIKPKSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorobutyl)-2-ethoxybenzamide
CID 106845375
2-ethoxy-N-(2-hydroxyethyl)benzamide
CID 4088522
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-(3-amino-2,2-dimethylpropyl)-2-ethoxybenzamide
CID 115365704
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-ethoxybenzamide
CID 113313447
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
N-(4-chloro-2-ethylbutyl)-2-ethoxybenzamide
CID 114306598
2-ethoxy-N-[2-(ethylamino)ethyl]benzamide;hydrochloride
CID 119508383
2-ethoxy-N-[2-(propylamino)ethyl]benzamide
CID 62658238
2-ethoxy-N-[4-(propanoylamino)phenyl]benzamide
CID 17204882

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide (CID 81430637) is N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide?
The InChIKey is YRWWGNYRFFGLEI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-2-17-12-8-4-3-7-11(12)13(16)15-10-6-5-9-14/h3-8H,2,9-10H2,1H3,(H,15,16)/b6-5+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide?
N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide has a molecular weight of 253.73 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide is sourced from PubChem (CID 81430637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).