N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide

C14H19Cl2NO2 — CID 86990999

IUPACN-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide
SMILESCCOCCCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2/c1-3-19-8-4-5-14(18)17(2)10-11-6-7-12(15)13(16)9-11/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeySPEQSWYGIDPQHA-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.77
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide

N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide (PubChem CID 86990999) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide
PubChem CID86990999
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide
SMILESCCOCCCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2/c1-3-19-8-4-5-14(18)17(2)10-11-6-7-12(15)13(16)9-11/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeySPEQSWYGIDPQHA-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[(3,4-dichlorophenyl)methyl]-N-(3-ethoxypropyl)acetamide
CID 154099049
1-[(3,4-dichlorophenyl)methyl]-3-(4-ethoxybutyl)-1,2-dimethylguanidine
CID 111306173
N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
N-[(5-amino-2-chlorophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62588977
N-[(3,4-dichlorophenyl)methyl]-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 112792453
4-ethoxy-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 86824151
N-[(4-aminophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62589156
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]propanamide
CID 61061495

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide (CID 86990999) is N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide is CCOCCCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide?
The InChIKey is SPEQSWYGIDPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-3-19-8-4-5-14(18)17(2)10-11-6-7-12(15)13(16)9-11/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide?
N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide has a molecular weight of 304.22 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide is sourced from PubChem (CID 86990999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).