2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal

C22H29N3O3 — CID 167300392

IUPAC2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal
SMILESCNc1ccc(Nc2ccc(N3CC(C)OC(C)C3)cc2)cc1OC(C)C=O
InChIInChI=1S/C22H29N3O3/c1-15-12-25(13-16(2)27-15)20-8-5-18(6-9-20)24-19-7-10-21(23-4)22(11-19)28-17(3)14-26/h5-11,14-17,23-24H,12-13H2,1-4H3
InChIKeyDMSHZRGXFJIXPK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.05
Rot. Bonds7

About 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal

2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal (PubChem CID 167300392) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal.

Molecular Properties

Compound Name2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal
PubChem CID167300392
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal
SMILESCNc1ccc(Nc2ccc(N3CC(C)OC(C)C3)cc2)cc1OC(C)C=O
InChIInChI=1S/C22H29N3O3/c1-15-12-25(13-16(2)27-15)20-8-5-18(6-9-20)24-19-7-10-21(23-4)22(11-19)28-17(3)14-26/h5-11,14-17,23-24H,12-13H2,1-4H3
InChIKeyDMSHZRGXFJIXPK-UHFFFAOYSA-N
XLogP4.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-(methylamino)-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenoxy]acetaldehyde
CID 167300445
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzaldehyde
CID 28603596
5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-ethyl-3-methylbenzimidazol-2-one
CID 175556001
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanesulfonamide
CID 7068957
2,6-dimethyl-4-(4-propan-2-ylphenyl)morpholine
CID 76587760
5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-methylindole-3-carboxylic acid
CID 171774749
O-methyl N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]carbamothioate
CID 6934493
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-prop-2-enylaniline
CID 118407332
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]ethanol
CID 43505904
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
3-[4-(2,6-dimethylmorpholin-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560492

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal?
The IUPAC name of 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal (CID 167300392) is 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal.
What is the SMILES notation for 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal?
The canonical SMILES for 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal is CNc1ccc(Nc2ccc(N3CC(C)OC(C)C3)cc2)cc1OC(C)C=O.
What is the InChIKey of 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal?
The InChIKey is DMSHZRGXFJIXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-12-25(13-16(2)27-15)20-8-5-18(6-9-20)24-19-7-10-21(23-4)22(11-19)28-17(3)14-26/h5-11,14-17,23-24H,12-13H2,1-4H3.
What are the key properties of 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal?
2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal has a molecular weight of 383.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(methylamino)phenoxy]propanal is sourced from PubChem (CID 167300392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).