[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate

C23H25N3O5 — CID 18206151

IUPAC[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2(C#N)CCCCCC2)c1NC(=O)c1ccco1
InChIInChI=1S/C23H25N3O5/c1-16-8-6-9-17(20(16)25-21(28)18-10-7-13-30-18)22(29)31-14-19(27)26-23(15-24)11-4-2-3-5-12-23/h6-10,13H,2-5,11-12,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyUISCOBBLNQZJMD-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.73
Rot. Bonds6

About [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate

[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate (PubChem CID 18206151) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
PubChem CID18206151
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2(C#N)CCCCCC2)c1NC(=O)c1ccco1
InChIInChI=1S/C23H25N3O5/c1-16-8-6-9-17(20(16)25-21(28)18-10-7-13-30-18)22(29)31-14-19(27)26-23(15-24)11-4-2-3-5-12-23/h6-10,13H,2-5,11-12,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyUISCOBBLNQZJMD-UHFFFAOYSA-N
XLogP3.73
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-(furan-2-carbonylamino)-3-methylbenzoate
CID 17477041
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752641
N-(1-cyanocyclooctyl)furan-2-carboxamide
CID 54904517
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
N-[3-[2-[(1-cyanocyclobutyl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 71935882
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate
CID 18141468
N-(1-cyanocycloheptyl)-2-(2,6-dimethylanilino)acetamide
CID 32908656
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786719
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870804

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate?
The IUPAC name of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate (CID 18206151) is [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate.
What is the SMILES notation for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate?
The canonical SMILES for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC2(C#N)CCCCCC2)c1NC(=O)c1ccco1.
What is the InChIKey of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate?
The InChIKey is UISCOBBLNQZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16-8-6-9-17(20(16)25-21(28)18-10-7-13-30-18)22(29)31-14-19(27)26-23(15-24)11-4-2-3-5-12-23/h6-10,13H,2-5,11-12,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate?
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate has a molecular weight of 423.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbenzoate is sourced from PubChem (CID 18206151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).