[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate

C23H19N3O4 — CID 7881034

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
SMILESN#CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C23H19N3O4/c24-12-13-26(20-8-2-1-3-9-20)21(27)16-30-22(28)15-25-23(29)19-11-10-17-6-4-5-7-18(17)14-19/h1-11,14H,13,15-16H2,(H,25,29)
InChIKeyFXDLIWYVDPZYCG-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.67
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate (PubChem CID 7881034) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
PubChem CID7881034
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
SMILESN#CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C23H19N3O4/c24-12-13-26(20-8-2-1-3-9-20)21(27)16-30-22(28)15-25-23(29)19-11-10-17-6-4-5-7-18(17)14-19/h1-11,14H,13,15-16H2,(H,25,29)
InChIKeyFXDLIWYVDPZYCG-UHFFFAOYSA-N
XLogP2.67
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881701
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8521801
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881303
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 27323808
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate (CID 7881034) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate is N#CCN(C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
The InChIKey is FXDLIWYVDPZYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c24-12-13-26(20-8-2-1-3-9-20)21(27)16-30-22(28)15-25-23(29)19-11-10-17-6-4-5-7-18(17)14-19/h1-11,14H,13,15-16H2,(H,25,29).
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate has a molecular weight of 401.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate is sourced from PubChem (CID 7881034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).