6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid

C16H22N2O3 — CID 81296744

IUPAC6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
SMILESCCC(CCNc1cc(OC)ccc1C#N)CCC(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-12(4-7-16(19)20)8-9-18-15-10-14(21-2)6-5-13(15)11-17/h5-6,10,12,18H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyDOMZUMVDPYZZTN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.26
Rot. Bonds9

About 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid

6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid (PubChem CID 81296744) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
PubChem CID81296744
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
SMILESCCC(CCNc1cc(OC)ccc1C#N)CCC(=O)O
InChIInChI=1S/C16H22N2O3/c1-3-12(4-7-16(19)20)8-9-18-15-10-14(21-2)6-5-13(15)11-17/h5-6,10,12,18H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyDOMZUMVDPYZZTN-UHFFFAOYSA-N
XLogP3.26
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid
CID 81299645
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid
CID 81285260
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid?
The IUPAC name of 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid (CID 81296744) is 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid.
What is the SMILES notation for 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid?
The canonical SMILES for 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid is CCC(CCNc1cc(OC)ccc1C#N)CCC(=O)O.
What is the InChIKey of 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid?
The InChIKey is DOMZUMVDPYZZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-12(4-7-16(19)20)8-9-18-15-10-14(21-2)6-5-13(15)11-17/h5-6,10,12,18H,3-4,7-9H2,1-2H3,(H,19,20).
What are the key properties of 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid?
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid is sourced from PubChem (CID 81296744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).