1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane

C22H26ClN3O3 — CID 142929534

IUPAC1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
SMILESCC.COc1cc2c(Nc3ccc(C(C)=O)cc3)ncnc2cc1OCCCCl
InChIInChI=1S/C20H20ClN3O3.C2H6/c1-13(25)14-4-6-15(7-5-14)24-20-16-10-18(26-2)19(27-9-3-8-21)11-17(16)22-12-23-20;1-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23,24);1-2H3
InChIKeyRQEZBLPCTJGCFJ-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.62
Rot. Bonds8

About 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane

1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane (PubChem CID 142929534) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
PubChem CID142929534
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
SMILESCC.COc1cc2c(Nc3ccc(C(C)=O)cc3)ncnc2cc1OCCCCl
InChIInChI=1S/C20H20ClN3O3.C2H6/c1-13(25)14-4-6-15(7-5-14)24-20-16-10-18(26-2)19(27-9-3-8-21)11-17(16)22-12-23-20;1-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23,24);1-2H3
InChIKeyRQEZBLPCTJGCFJ-UHFFFAOYSA-N
XLogP5.62
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane with MolForge

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Related Compounds

2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
CID 175403103
N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 57447230
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
CID 68983330
7-(2-chloroethoxy)-N-[4-(ethylsulfanylmethyl)phenyl]-6-methoxyquinazolin-4-amine
CID 163762319
N-(4-chlorophenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
CID 139073723
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane?
The IUPAC name of 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane (CID 142929534) is 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane.
What is the SMILES notation for 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane?
The canonical SMILES for 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane is CC.COc1cc2c(Nc3ccc(C(C)=O)cc3)ncnc2cc1OCCCCl.
What is the InChIKey of 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane?
The InChIKey is RQEZBLPCTJGCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3.C2H6/c1-13(25)14-4-6-15(7-5-14)24-20-16-10-18(26-2)19(27-9-3-8-21)11-17(16)22-12-23-20;1-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,22,23,24);1-2H3.
What are the key properties of 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane?
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane has a molecular weight of 415.92 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane is sourced from PubChem (CID 142929534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).