2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid

C14H18N2O3 — CID 81299462

IUPAC2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1cc(OC)ccc1C#N
InChIInChI=1S/C14H18N2O3/c1-4-10(2)16(9-14(17)18)13-7-12(19-3)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3,(H,17,18)
InChIKeySVNWRINLMGYHFQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.26
Rot. Bonds6

About 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid

2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid (PubChem CID 81299462) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
PubChem CID81299462
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1cc(OC)ccc1C#N
InChIInChI=1S/C14H18N2O3/c1-4-10(2)16(9-14(17)18)13-7-12(19-3)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3,(H,17,18)
InChIKeySVNWRINLMGYHFQ-UHFFFAOYSA-N
XLogP2.26
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
methyl 2-(2-cyano-5-methoxy-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 81296575
methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
CID 81299754
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 112659544
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
2-[ethyl(2-hydroxyethyl)amino]-4-methoxybenzonitrile
CID 81299044
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid (CID 81299462) is 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid is CCC(C)N(CC(=O)O)c1cc(OC)ccc1C#N.
What is the InChIKey of 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid?
The InChIKey is SVNWRINLMGYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-10(2)16(9-14(17)18)13-7-12(19-3)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid?
2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid has a molecular weight of 262.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid is sourced from PubChem (CID 81299462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).