2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide

C17H23Cl3N2O2 — CID 42697462

IUPAC2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCCCl)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H23Cl3N2O2/c1-11(2)16(22-15(23)4-3-8-18)17(24)21-9-7-12-5-6-13(19)10-14(12)20/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyWQSXXJAEPZVJRT-UHFFFAOYSA-N
MW393.74 g/mol
LogP3.81
Rot. Bonds9

About 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide

2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 42697462) has the molecular formula C17H23Cl3N2O2 and a molecular weight of 393.74 g/mol. Its IUPAC name is 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
PubChem CID42697462
Molecular FormulaC17H23Cl3N2O2
Molecular Weight393.74 g/mol
Exact Mass392.08
IUPAC Name2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCCCl)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H23Cl3N2O2/c1-11(2)16(22-15(23)4-3-8-18)17(24)21-9-7-12-5-6-13(19)10-14(12)20/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyWQSXXJAEPZVJRT-UHFFFAOYSA-N
XLogP3.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide
CID 71874235
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
5-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpentanamide
CID 82017216
N-[2-(2,4-dichlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 62853416
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111720307
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
4-amino-5-[2-(2,4-dichlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64895020

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide (CID 42697462) is 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide is CC(C)C(NC(=O)CCCCl)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is WQSXXJAEPZVJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl3N2O2/c1-11(2)16(22-15(23)4-3-8-18)17(24)21-9-7-12-5-6-13(19)10-14(12)20/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 393.74 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 42697462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).