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

C20H22BrN3O3 — CID 54836534

IUPAC4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1ccccc1Br
InChIInChI=1S/C20H22BrN3O3/c21-17-5-1-2-6-18(17)24-19(25)13-22-15-9-7-14(8-10-15)20(26)23-12-16-4-3-11-27-16/h1-2,5-10,16,22H,3-4,11-13H2,(H,23,26)(H,24,25)
InChIKeyWQADKSSESNFSIT-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.41
Rot. Bonds7

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

4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54836534) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54836534
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1ccccc1Br
InChIInChI=1S/C20H22BrN3O3/c21-17-5-1-2-6-18(17)24-19(25)13-22-15-9-7-14(8-10-15)20(26)23-12-16-4-3-11-27-16/h1-2,5-10,16,22H,3-4,11-13H2,(H,23,26)(H,24,25)
InChIKeyWQADKSSESNFSIT-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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Related Compounds

4-[[2-(3,5-dimethylanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836660
N-(2-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788462
N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788459
4-[[2-(3,5-dimethylanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54813138
N-(oxolan-2-ylmethyl)-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54836568
4-[[2-[2-(oxolan-2-ylmethoxy)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54829444
4-[[2-(2,6-dimethylanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54818429
4-[[2-(4-ethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54811294
4-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836415
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
N-(oxolan-2-ylmethyl)-4-[[2-(4-propoxyanilino)acetyl]amino]benzamide
CID 54822674

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54836534) is 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CNc1ccc(C(=O)NCC2CCCO2)cc1)Nc1ccccc1Br.
What is the InChIKey of 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is WQADKSSESNFSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-17-5-1-2-6-18(17)24-19(25)13-22-15-9-7-14(8-10-15)20(26)23-12-16-4-3-11-27-16/h1-2,5-10,16,22H,3-4,11-13H2,(H,23,26)(H,24,25).
What are the key properties of 4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[2-(2-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-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54836534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).