3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide

C12H13Cl3N2O2 — CID 108570669

IUPAC3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
SMILESO=C(CCCl)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl3N2O2/c13-4-3-11(18)16-5-6-17-12(19)8-1-2-9(14)10(15)7-8/h1-2,7H,3-6H2,(H,16,18)(H,17,19)
InChIKeyQGNVNNNBFPYYEY-UHFFFAOYSA-N
MW323.61 g/mol
LogP2.47
Rot. Bonds6

About 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide

3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide (PubChem CID 108570669) has the molecular formula C12H13Cl3N2O2 and a molecular weight of 323.61 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
PubChem CID108570669
Molecular FormulaC12H13Cl3N2O2
Molecular Weight323.61 g/mol
Exact Mass322.00
IUPAC Name3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
SMILESO=C(CCCl)NCCNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl3N2O2/c13-4-3-11(18)16-5-6-17-12(19)8-1-2-9(14)10(15)7-8/h1-2,7H,3-6H2,(H,16,18)(H,17,19)
InChIKeyQGNVNNNBFPYYEY-UHFFFAOYSA-N
XLogP2.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(5-chloropentyl)benzamide
CID 107320915
3,4-dichloro-N-[2-[[2-(4-methylphenyl)acetyl]amino]ethyl]benzamide
CID 38993458
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
3,4-dichloro-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzamide
CID 34819420
3,4-dichloro-N-[2-[(3-fluorobenzoyl)amino]ethyl]benzamide
CID 34819338
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
3,4-dichloro-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108570671
3,4-dichloro-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 38426855
5-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pentanoic acid
CID 119234912
3,4-dichloro-N-[2-[(2-cyclopentylsulfonylacetyl)amino]ethyl]benzamide
CID 78883378
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3,4-dichlorobenzamide
CID 108537881
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide (CID 108570669) is 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide is O=C(CCCl)NCCNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide?
The InChIKey is QGNVNNNBFPYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O2/c13-4-3-11(18)16-5-6-17-12(19)8-1-2-9(14)10(15)7-8/h1-2,7H,3-6H2,(H,16,18)(H,17,19).
What are the key properties of 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide?
3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide has a molecular weight of 323.61 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide is sourced from PubChem (CID 108570669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).