2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal

C26H26N4O3 — CID 144797231

IUPAC2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal
SMILESC=CC=O.CNc1cccc(-c2cccc3cnc(Nc4ccc(OCCO)cc4)nc23)c1
InChIInChI=1S/C23H22N4O2.C3H4O/c1-24-19-6-2-4-16(14-19)21-7-3-5-17-15-25-23(27-22(17)21)26-18-8-10-20(11-9-18)29-13-12-28;1-2-3-4/h2-11,14-15,24,28H,12-13H2,1H3,(H,25,26,27);2-3H,1H2
InChIKeyHMKDLWKCCYLGCV-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.82
Rot. Bonds8

About 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal

2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal (PubChem CID 144797231) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal.

Molecular Properties

Compound Name2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal
PubChem CID144797231
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal
SMILESC=CC=O.CNc1cccc(-c2cccc3cnc(Nc4ccc(OCCO)cc4)nc23)c1
InChIInChI=1S/C23H22N4O2.C3H4O/c1-24-19-6-2-4-16(14-19)21-7-3-5-17-15-25-23(27-22(17)21)26-18-8-10-20(11-9-18)29-13-12-28;1-2-3-4/h2-11,14-15,24,28H,12-13H2,1H3,(H,25,26,27);2-3H,1H2
InChIKeyHMKDLWKCCYLGCV-UHFFFAOYSA-N
XLogP4.82
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol
CID 138463296
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
CID 122500398
N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
CID 175553544
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
N-[3-[2-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyanilino]quinazolin-8-yl]phenyl]acetamide
CID 134492426
2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
CID 175196266
8-(3-fluorophenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 117078407
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[3-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal?
The IUPAC name of 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal (CID 144797231) is 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal.
What is the SMILES notation for 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal?
The canonical SMILES for 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal is C=CC=O.CNc1cccc(-c2cccc3cnc(Nc4ccc(OCCO)cc4)nc23)c1.
What is the InChIKey of 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal?
The InChIKey is HMKDLWKCCYLGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C3H4O/c1-24-19-6-2-4-16(14-19)21-7-3-5-17-15-25-23(27-22(17)21)26-18-8-10-20(11-9-18)29-13-12-28;1-2-3-4/h2-11,14-15,24,28H,12-13H2,1H3,(H,25,26,27);2-3H,1H2.
What are the key properties of 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal?
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal has a molecular weight of 442.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal is sourced from PubChem (CID 144797231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).