N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide

C28H29N5O2 — CID 4987473

IUPACN-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide
SMILESC=CCN(c1ccccc1)c1nc(NCCCOc2cccc(NC(C)=O)c2)nc2ccccc12
InChIInChI=1S/C28H29N5O2/c1-3-18-33(23-12-5-4-6-13-23)27-25-15-7-8-16-26(25)31-28(32-27)29-17-10-19-35-24-14-9-11-22(20-24)30-21(2)34/h3-9,11-16,20H,1,10,17-19H2,2H3,(H,30,34)(H,29,31,32)
InChIKeyFKANDMBGBYMITG-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.79
Rot. Bonds11

About N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide

N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide (PubChem CID 4987473) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide
PubChem CID4987473
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide
SMILESC=CCN(c1ccccc1)c1nc(NCCCOc2cccc(NC(C)=O)c2)nc2ccccc12
InChIInChI=1S/C28H29N5O2/c1-3-18-33(23-12-5-4-6-13-23)27-25-15-7-8-16-26(25)31-28(32-27)29-17-10-19-35-24-14-9-11-22(20-24)30-21(2)34/h3-9,11-16,20H,1,10,17-19H2,2H3,(H,30,34)(H,29,31,32)
InChIKeyFKANDMBGBYMITG-UHFFFAOYSA-N
XLogP5.79
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide 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-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]acetamide;hydrochloride
CID 52995658
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
N-[4-(3-phenoxypropylamino)phenyl]acetamide
CID 60678376
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
2-[[2-(3-acetamidoanilino)quinazolin-4-yl]amino]acetic acid
CID 91963942
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
N-[3-(5-hydroxypentoxy)phenyl]acetamide
CID 62229002
2-[[4,6-bis[3-(2-prop-2-enoyloxyethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
CID 155065581
N-[3-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]acetamide;hydroiodide
CID 119115387
N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111556211
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide?
The IUPAC name of N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide (CID 4987473) is N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide is C=CCN(c1ccccc1)c1nc(NCCCOc2cccc(NC(C)=O)c2)nc2ccccc12.
What is the InChIKey of N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide?
The InChIKey is FKANDMBGBYMITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-3-18-33(23-12-5-4-6-13-23)27-25-15-7-8-16-26(25)31-28(32-27)29-17-10-19-35-24-14-9-11-22(20-24)30-21(2)34/h3-9,11-16,20H,1,10,17-19H2,2H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide?
N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[4-(N-prop-2-enylanilino)quinazolin-2-yl]amino]propoxy]phenyl]acetamide is sourced from PubChem (CID 4987473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).