methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate

C17H22N2O3 — CID 163595540

IUPACmethyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)7-5-3-2-4-6-16(20)19-15-10-8-14(9-11-15)12-13-18/h8-11H,2-7,12H2,1H3,(H,19,20)
InChIKeyGTDABFSZFWNDDN-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.20
Rot. Bonds9

About methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate

methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate (PubChem CID 163595540) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
PubChem CID163595540
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H22N2O3/c1-22-17(21)7-5-3-2-4-6-16(20)19-15-10-8-14(9-11-15)12-13-18/h8-11H,2-7,12H2,1H3,(H,19,20)
InChIKeyGTDABFSZFWNDDN-UHFFFAOYSA-N
XLogP3.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
CID 107908863
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
3-(4-aminophenyl)-N-[4-(cyanomethyl)phenyl]propanamide
CID 62302853
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate (CID 163595540) is methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?
The InChIKey is GTDABFSZFWNDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-17(21)7-5-3-2-4-6-16(20)19-15-10-8-14(9-11-15)12-13-18/h8-11H,2-7,12H2,1H3,(H,19,20).
What are the key properties of methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate?
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate has a molecular weight of 302.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate is sourced from PubChem (CID 163595540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).