3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide

C16H13BrClN3O — CID 133300528

IUPAC3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide
SMILESN#Cc1ccc(NCCNC(=O)c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C16H13BrClN3O/c17-13-3-1-2-11(8-13)16(22)21-7-6-20-14-5-4-12(10-19)15(18)9-14/h1-5,8-9,20H,6-7H2,(H,21,22)
InChIKeyHASJNTYOSGNEML-UHFFFAOYSA-N
MW378.66 g/mol
LogP3.82
Rot. Bonds5

About 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide

3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide (PubChem CID 133300528) has the molecular formula C16H13BrClN3O and a molecular weight of 378.66 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide
PubChem CID133300528
Molecular FormulaC16H13BrClN3O
Molecular Weight378.66 g/mol
Exact Mass376.99
IUPAC Name3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide
SMILESN#Cc1ccc(NCCNC(=O)c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C16H13BrClN3O/c17-13-3-1-2-11(8-13)16(22)21-7-6-20-14-5-4-12(10-19)15(18)9-14/h1-5,8-9,20H,6-7H2,(H,21,22)
InChIKeyHASJNTYOSGNEML-UHFFFAOYSA-N
XLogP3.82
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chloro-4-cyanoanilino)ethyl]thiophene-2-carboxamide
CID 133297249
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
2-(3-chloro-4-cyanoanilino)-N-propylacetamide
CID 43346078
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
N-[2-(3-bromoanilino)ethyl]-5-cyanopyridine-2-carboxamide
CID 75517970
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
2-[(3-bromobenzoyl)amino]ethyl N-(4-chlorophenyl)carbamate
CID 3253612
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide (CID 133300528) is 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide is N#Cc1ccc(NCCNC(=O)c2cccc(Br)c2)cc1Cl.
What is the InChIKey of 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide?
The InChIKey is HASJNTYOSGNEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O/c17-13-3-1-2-11(8-13)16(22)21-7-6-20-14-5-4-12(10-19)15(18)9-14/h1-5,8-9,20H,6-7H2,(H,21,22).
What are the key properties of 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide?
3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide has a molecular weight of 378.66 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-chloro-4-cyanoanilino)ethyl]benzamide is sourced from PubChem (CID 133300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).