[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate

C22H21BrN2O4 — CID 41195762

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Br)CCCC1
InChIInChI=1S/C22H21BrN2O4/c23-18-9-3-1-7-16(18)13-28-19-10-4-2-8-17(19)21(27)29-14-20(26)25-22(15-24)11-5-6-12-22/h1-4,7-10H,5-6,11-14H2,(H,25,26)
InChIKeyINLQJGJEIBHYEV-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.14
Rot. Bonds7

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate (PubChem CID 41195762) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate
PubChem CID41195762
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Br)CCCC1
InChIInChI=1S/C22H21BrN2O4/c23-18-9-3-1-7-16(18)13-28-19-10-4-2-8-17(19)21(27)29-14-20(26)25-22(15-24)11-5-6-12-22/h1-4,7-10H,5-6,11-14H2,(H,25,26)
InChIKeyINLQJGJEIBHYEV-UHFFFAOYSA-N
XLogP4.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522779
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732141
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid
CID 45394212
2-(2-acetylphenoxy)-N-(1-cyanocyclopentyl)acetamide
CID 7434176
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786719
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870804
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate
CID 42979661

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate (CID 41195762) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate is N#CC1(NC(=O)COC(=O)c2ccccc2OCc2ccccc2Br)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate?
The InChIKey is INLQJGJEIBHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c23-18-9-3-1-7-16(18)13-28-19-10-4-2-8-17(19)21(27)29-14-20(26)25-22(15-24)11-5-6-12-22/h1-4,7-10H,5-6,11-14H2,(H,25,26).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate has a molecular weight of 457.32 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate is sourced from PubChem (CID 41195762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).