3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide

C19H22BrN3O2 — CID 54833854

IUPAC3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrN3O2/c1-2-3-11-21-19(25)14-5-4-6-17(12-14)22-13-18(24)23-16-9-7-15(20)8-10-16/h4-10,12,22H,2-3,11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyJVZVHEZBTFUDNT-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.03
Rot. Bonds8

About 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide

3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide (PubChem CID 54833854) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
PubChem CID54833854
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrN3O2/c1-2-3-11-21-19(25)14-5-4-6-17(12-14)22-13-18(24)23-16-9-7-15(20)8-10-16/h4-10,12,22H,2-3,11,13H2,1H3,(H,21,25)(H,23,24)
InChIKeyJVZVHEZBTFUDNT-UHFFFAOYSA-N
XLogP4.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811111
N-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810805
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-[[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54833663
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide
CID 54811246
N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54833570
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839900
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
N-benzyl-3-[[2-[4-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844536
N-butyl-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]benzamide
CID 54834115
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide?
The IUPAC name of 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide (CID 54833854) is 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide.
What is the SMILES notation for 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide?
The canonical SMILES for 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide is CCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide?
The InChIKey is JVZVHEZBTFUDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-2-3-11-21-19(25)14-5-4-6-17(12-14)22-13-18(24)23-16-9-7-15(20)8-10-16/h4-10,12,22H,2-3,11,13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide?
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide has a molecular weight of 404.31 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide is sourced from PubChem (CID 54833854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).