3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid

C23H27N3O3 — CID 122587085

IUPAC3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H27N3O3/c1-15(10-23(27)28)19-6-9-22(26-13-16(2)29-17(3)14-26)21(11-19)25-20-7-4-18(12-24)5-8-20/h4-9,11,15-17,25H,10,13-14H2,1-3H3,(H,27,28)/t15?,16-,17+
InChIKeyHSBKKYYHYDYLJO-ALOPSCKCSA-N
MW393.49 g/mol
LogP4.49
Rot. Bonds6

About 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid

3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid (PubChem CID 122587085) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
PubChem CID122587085
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H27N3O3/c1-15(10-23(27)28)19-6-9-22(26-13-16(2)29-17(3)14-26)21(11-19)25-20-7-4-18(12-24)5-8-20/h4-9,11,15-17,25H,10,13-14H2,1-3H3,(H,27,28)/t15?,16-,17+
InChIKeyHSBKKYYHYDYLJO-ALOPSCKCSA-N
XLogP4.49
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]butanoic acid
CID 122587640
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645
4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
CID 18455597
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
(2S)-N-(4-cyanophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 2653628
3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid
CID 122586601
4-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]methylamino]benzonitrile
CID 75471135
3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide
CID 55877063
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid?
The IUPAC name of 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid (CID 122587085) is 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid.
What is the SMILES notation for 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid?
The canonical SMILES for 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid?
The InChIKey is HSBKKYYHYDYLJO-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(10-23(27)28)19-6-9-22(26-13-16(2)29-17(3)14-26)21(11-19)25-20-7-4-18(12-24)5-8-20/h4-9,11,15-17,25H,10,13-14H2,1-3H3,(H,27,28)/t15?,16-,17+.
What are the key properties of 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid?
3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid is sourced from PubChem (CID 122587085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).