N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide

C14H18ClNO — CID 81430040

IUPACN-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(CC(=O)NC/C=C/CCl)c1
InChIInChI=1S/C14H18ClNO/c1-11-5-6-12(2)13(9-11)10-14(17)16-8-4-3-7-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17)/b4-3+
InChIKeyASZSHCVLMZMQIP-ONEGZZNKSA-N
MW251.76 g/mol
LogP2.76
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide

N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide (PubChem CID 81430040) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide
PubChem CID81430040
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(CC(=O)NC/C=C/CCl)c1
InChIInChI=1S/C14H18ClNO/c1-11-5-6-12(2)13(9-11)10-14(17)16-8-4-3-7-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17)/b4-3+
InChIKeyASZSHCVLMZMQIP-ONEGZZNKSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide
CID 81430050
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
N-[(4-aminophenyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539487
N-(2-bromoprop-2-enyl)-2-(2,5-dimethylphenyl)acetamide
CID 115609084
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)acetamide
CID 114307113
N-(2,2-difluoro-3-hydroxypropyl)-2-(2,5-dimethylphenyl)acetamide
CID 113462787
N-(3,5-dichloro-4-hydroxyphenyl)-2-(2,5-dimethylphenyl)acetamide
CID 82880107
(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid
CID 114006651
N-(2-chloro-3-methoxypropyl)-2-(2,5-dimethylphenyl)acetamide
CID 113272106
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2,5-dimethylphenyl)acetamide
CID 107845976
2-(2,5-dimethylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 38020341

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide (CID 81430040) is N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(CC(=O)NC/C=C/CCl)c1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide?
The InChIKey is ASZSHCVLMZMQIP-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-5-6-12(2)13(9-11)10-14(17)16-8-4-3-7-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide?
N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide has a molecular weight of 251.76 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 81430040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).