[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C20H18N2O3 — CID 8951289

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESN#CCc1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H18N2O3/c21-13-10-15-6-8-17(9-7-15)22-18(23)14-25-19(24)20(11-12-20)16-4-2-1-3-5-16/h1-9H,10-12,14H2,(H,22,23)
InChIKeyQBSFNGJDJAEEFD-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.97
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8951289) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8951289
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESN#CCc1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H18N2O3/c21-13-10-15-6-8-17(9-7-15)22-18(23)14-25-19(24)20(11-12-20)16-4-2-1-3-5-16/h1-9H,10-12,14H2,(H,22,23)
InChIKeyQBSFNGJDJAEEFD-UHFFFAOYSA-N
XLogP2.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
[2-(4-acetylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588587
[2-(4-methoxyanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587986
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587838
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 9060900
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587001

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 8951289) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is N#CCc1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is QBSFNGJDJAEEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-13-10-15-6-8-17(9-7-15)22-18(23)14-25-19(24)20(11-12-20)16-4-2-1-3-5-16/h1-9H,10-12,14H2,(H,22,23).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8951289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).