[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

C24H27N3O3 — CID 7752641

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C
InChIInChI=1S/C24H27N3O3/c1-17-9-8-12-20(18(17)2)26-21-11-5-4-10-19(21)23(29)30-15-22(28)27-24(16-25)13-6-3-7-14-24/h4-5,8-12,26H,3,6-7,13-15H2,1-2H3,(H,27,28)
InChIKeyHCBDYWHGJIGBEB-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.55
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 7752641) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID7752641
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1cccc(Nc2ccccc2C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C
InChIInChI=1S/C24H27N3O3/c1-17-9-8-12-20(18(17)2)26-21-11-5-4-10-19(21)23(29)30-15-22(28)27-24(16-25)13-6-3-7-14-24/h4-5,8-12,26H,3,6-7,13-15H2,1-2H3,(H,27,28)
InChIKeyHCBDYWHGJIGBEB-UHFFFAOYSA-N
XLogP4.55
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568929
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-(cyclopropylamino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2568997
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
CID 18206151
[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-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528080
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605431

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 7752641) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is Cc1cccc(Nc2ccccc2C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is HCBDYWHGJIGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-9-8-12-20(18(17)2)26-21-11-5-4-10-19(21)23(29)30-15-22(28)27-24(16-25)13-6-3-7-14-24/h4-5,8-12,26H,3,6-7,13-15H2,1-2H3,(H,27,28).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 405.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 7752641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).