4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile

C14H18N2O2 — CID 117038334

IUPAC4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
SMILESCCc1cc(N(C)CC(=O)CC#N)ccc1OC
InChIInChI=1S/C14H18N2O2/c1-4-11-9-12(5-6-14(11)18-3)16(2)10-13(17)7-8-15/h5-6,9H,4,7,10H2,1-3H3
InChIKeyPRSKPLSUJKGITP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.18
Rot. Bonds6

About 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile

4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile (PubChem CID 117038334) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
PubChem CID117038334
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
SMILESCCc1cc(N(C)CC(=O)CC#N)ccc1OC
InChIInChI=1S/C14H18N2O2/c1-4-11-9-12(5-6-14(11)18-3)16(2)10-13(17)7-8-15/h5-6,9H,4,7,10H2,1-3H3
InChIKeyPRSKPLSUJKGITP-UHFFFAOYSA-N
XLogP2.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
CID 115230759
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319
4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
CID 117038554
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
2-cyano-N-(3-ethyl-4-methoxyphenyl)acetamide
CID 115172874
N-(3-ethyl-4-methoxyphenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190181
N-(3-ethyl-4-methoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178652
4-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]-3-oxobutanenitrile
CID 117038331
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
2-(aminomethyl)-N-(3-ethyl-4-methoxyphenyl)-N-methylbutanamide
CID 115186906
3-ethyl-4-methoxy-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209878

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile?
The IUPAC name of 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile (CID 117038334) is 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile.
What is the SMILES notation for 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile?
The canonical SMILES for 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile is CCc1cc(N(C)CC(=O)CC#N)ccc1OC.
What is the InChIKey of 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile?
The InChIKey is PRSKPLSUJKGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11-9-12(5-6-14(11)18-3)16(2)10-13(17)7-8-15/h5-6,9H,4,7,10H2,1-3H3.
What are the key properties of 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile?
4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile has a molecular weight of 246.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile is sourced from PubChem (CID 117038334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).