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

C20H22BrN3O3 — CID 54816566

IUPAC4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CNc1ccccc1Br)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H22BrN3O3/c21-17-5-1-2-6-18(17)22-13-19(25)24-15-9-7-14(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)
InChIKeyYPWBFJMFMDXBMQ-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.41
Rot. Bonds7

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

4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54816566) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54816566
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CNc1ccccc1Br)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H22BrN3O3/c21-17-5-1-2-6-18(17)22-13-19(25)24-15-9-7-14(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)
InChIKeyYPWBFJMFMDXBMQ-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

N-[4-(benzylcarbamoyl)phenyl]tetrahydrofuran-2-carboxamide
CID 4916601
3-benzamido-N-(oxolan-2-ylmethyl)benzamide
CID 3747400
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 4198331
3-bromo-N-[4-(morpholin-4-ylcarbonyl)phenyl]benzamide
CID 1304814
4-[[2-[[2-(2-Bromoanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 2507192
3-bromo-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2944131
4-(butanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 2952359
N-[4-[(4-bromo-3-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 4084123
N-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)-2-phenylacetamide
CID 4878482
N-(2-bromophenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24979720
N-(4-{[(4-Methylphenyl)methyl]carbamoyl}phenyl)oxolane-2-carboxamide
CID 4198329
4-[(4-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3697211

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54816566) is 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CNc1ccccc1Br)Nc1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[[2-(2-bromoanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is YPWBFJMFMDXBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-17-5-1-2-6-18(17)22-13-19(25)24-15-9-7-14(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)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[2-(2-bromoanilino)acetyl]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)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54816566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).