3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid

C25H31N3O4 — CID 146422383

IUPAC3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
SMILESCC[C@@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C#N)cc1)N1CCOCC1
InChIInChI=1S/C25H31N3O4/c1-3-24(28-10-12-32-13-11-28)22-9-6-19(20(17-31-2)15-25(29)30)14-23(22)27-21-7-4-18(16-26)5-8-21/h4-9,14,20,24,27H,3,10-13,15,17H2,1-2H3,(H,29,30)/t20?,24-/m0/s1
InChIKeyBKEGGCHHHCMSJG-JWIMYKKASA-N
MW437.54 g/mol
LogP4.29
Rot. Bonds10

About 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid

3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid (PubChem CID 146422383) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
PubChem CID146422383
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
SMILESCC[C@@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C#N)cc1)N1CCOCC1
InChIInChI=1S/C25H31N3O4/c1-3-24(28-10-12-32-13-11-28)22-9-6-19(20(17-31-2)15-25(29)30)14-23(22)27-21-7-4-18(16-26)5-8-21/h4-9,14,20,24,27H,3,10-13,15,17H2,1-2H3,(H,29,30)/t20?,24-/m0/s1
InChIKeyBKEGGCHHHCMSJG-JWIMYKKASA-N
XLogP4.29
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-fluoroanilino)-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422342
4-methoxy-3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]butanoic acid
CID 146422457
(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
3-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422160
(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid
CID 146423449
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid
CID 146423416
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
3-[3-[[5-(difluoromethoxy)-2-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422202
(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587105
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
CID 122586645

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid (CID 146422383) is 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid is CC[C@@H](c1ccc(C(COC)CC(=O)O)cc1Nc1ccc(C#N)cc1)N1CCOCC1.
What is the InChIKey of 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
The InChIKey is BKEGGCHHHCMSJG-JWIMYKKASA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-24(28-10-12-32-13-11-28)22-9-6-19(20(17-31-2)15-25(29)30)14-23(22)27-21-7-4-18(16-26)5-8-21/h4-9,14,20,24,27H,3,10-13,15,17H2,1-2H3,(H,29,30)/t20?,24-/m0/s1.
What are the key properties of 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid?
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).