N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide

C28H28N6O3 — CID 58139961

IUPACN-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
SMILESCCC(=O)NCCOc1ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1
InChIInChI=1S/C28H28N6O3/c1-4-27(35)29-11-12-36-20-6-8-23-22(14-20)28(31-16-30-23)33-19-5-10-26(18(2)13-19)37-21-7-9-25-24(15-21)32-17-34(25)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,29,35)(H,30,31,33)
InChIKeyXJYGSUJWPMJTFN-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.27
Rot. Bonds9

About N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide

N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide (PubChem CID 58139961) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
PubChem CID58139961
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC NameN-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide
SMILESCCC(=O)NCCOc1ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1
InChIInChI=1S/C28H28N6O3/c1-4-27(35)29-11-12-36-20-6-8-23-22(14-20)28(31-16-30-23)33-19-5-10-26(18(2)13-19)37-21-7-9-25-24(15-21)32-17-34(25)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,29,35)(H,30,31,33)
InChIKeyXJYGSUJWPMJTFN-UHFFFAOYSA-N
XLogP5.27
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 58139957
6-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine
CID 70987538
1,1,3-trimethyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]urea
CID 58140170
4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]butan-2-one
CID 58139894
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
1-[(3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133518
N-[4-(1,3-benzoxazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139893
2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
butane;ethane;(E)-2-methylhept-4-en-3-one;6-methyl-5-(2-methylhexoxy)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]quinazolin-4-amine;propane
CID 171094548

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide?
The IUPAC name of N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide (CID 58139961) is N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide.
What is the SMILES notation for N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide?
The canonical SMILES for N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide is CCC(=O)NCCOc1ccc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1.
What is the InChIKey of N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide?
The InChIKey is XJYGSUJWPMJTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-4-27(35)29-11-12-36-20-6-8-23-22(14-20)28(31-16-30-23)33-19-5-10-26(18(2)13-19)37-21-7-9-25-24(15-21)32-17-34(25)3/h5-10,13-17H,4,11-12H2,1-3H3,(H,29,35)(H,30,31,33).
What are the key properties of N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide?
N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide has a molecular weight of 496.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]oxyethyl]propanamide is sourced from PubChem (CID 58139961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).