[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

C19H22BrN3O4 — CID 31097520

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)C1(C#N)CCCCC1
InChIInChI=1S/C19H22BrN3O4/c1-23(19(13-21)9-3-2-4-10-19)16(24)12-27-17(25)11-22-18(26)14-5-7-15(20)8-6-14/h5-8H,2-4,9-12H2,1H3,(H,22,26)
InChIKeyLNDZWMOGCBFWFL-UHFFFAOYSA-N
MW436.31 g/mol
LogP2.41
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 31097520) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID31097520
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)C1(C#N)CCCCC1
InChIInChI=1S/C19H22BrN3O4/c1-23(19(13-21)9-3-2-4-10-19)16(24)12-27-17(25)11-22-18(26)14-5-7-15(20)8-6-14/h5-8H,2-4,9-12H2,1H3,(H,22,26)
InChIKeyLNDZWMOGCBFWFL-UHFFFAOYSA-N
XLogP2.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673
cyanomethyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364242
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203739
2-(4-bromo-2-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7382488
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
[2-(cyclooctylamino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 35643140
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364203
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 9329399
N-benzyl-2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethoxy]benzamide
CID 9381716
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529347
ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 29461635

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 31097520) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is CN(C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is LNDZWMOGCBFWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-23(19(13-21)9-3-2-4-10-19)16(24)12-27-17(25)11-22-18(26)14-5-7-15(20)8-6-14/h5-8H,2-4,9-12H2,1H3,(H,22,26).
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 436.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 31097520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).