4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C20H22BrN3O3 — CID 54836605

IUPAC4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C20H22BrN3O3/c21-15-3-1-4-17(11-15)24-19(25)13-22-16-8-6-14(7-9-16)20(26)23-12-18-5-2-10-27-18/h1,3-4,6-9,11,18,22H,2,5,10,12-13H2,(H,23,26)(H,24,25)
InChIKeyALHLQLYCIIXQST-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.41
Rot. Bonds7

About 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54836605) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54836605
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C20H22BrN3O3/c21-15-3-1-4-17(11-15)24-19(25)13-22-16-8-6-14(7-9-16)20(26)23-12-18-5-2-10-27-18/h1,3-4,6-9,11,18,22H,2,5,10,12-13H2,(H,23,26)(H,24,25)
InChIKeyALHLQLYCIIXQST-UHFFFAOYSA-N
XLogP3.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54836605) is 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ALHLQLYCIIXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-15-3-1-4-17(11-15)24-19(25)13-22-16-8-6-14(7-9-16)20(26)23-12-18-5-2-10-27-18/h1,3-4,6-9,11,18,22H,2,5,10,12-13H2,(H,23,26)(H,24,25).
What are the key properties of 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 432.32 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54836605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).