2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide

C14H18Cl3NO — CID 63395991

IUPAC2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl3NO/c1-3-11(4-2)18(8-7-15)14(19)12-9-10(16)5-6-13(12)17/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyPPFYUQOHERKCLZ-UHFFFAOYSA-N
MW322.66 g/mol
LogP4.86
Rot. Bonds6

About 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide

2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide (PubChem CID 63395991) has the molecular formula C14H18Cl3NO and a molecular weight of 322.66 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
PubChem CID63395991
Molecular FormulaC14H18Cl3NO
Molecular Weight322.66 g/mol
Exact Mass321.05
IUPAC Name2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCCl)C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl3NO/c1-3-11(4-2)18(8-7-15)14(19)12-9-10(16)5-6-13(12)17/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyPPFYUQOHERKCLZ-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-fluoro-N-pentan-3-ylbenzamide
CID 55185541
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
2-amino-5-chloro-N-(2-methoxyethyl)-N-pentan-3-ylbenzamide
CID 61108278
2-chloro-N-(2-methoxyethyl)-N-pentan-3-yl-5-sulfanylbenzamide
CID 107026543
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603
N-(2-chloroethyl)-4-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
CID 114039291
N-(2-chloroethyl)-2-(3-chlorophenyl)-N-pentan-3-ylacetamide
CID 63398181
5-chloro-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63394967
4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 82772197
N-(2-chloroethyl)-5-iodo-N-pentan-3-ylthiophene-3-carboxamide
CID 79690111
N-(2-chloroethyl)-6-methyl-N-pentan-3-ylpyridine-3-carboxamide
CID 63395731

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
The IUPAC name of 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide (CID 63395991) is 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
The canonical SMILES for 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide is CCC(CC)N(CCCl)C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
The InChIKey is PPFYUQOHERKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO/c1-3-11(4-2)18(8-7-15)14(19)12-9-10(16)5-6-13(12)17/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide?
2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide has a molecular weight of 322.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-chloroethyl)-N-pentan-3-ylbenzamide is sourced from PubChem (CID 63395991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).