N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide

C21H22N4O3 — CID 69258612

IUPACN-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide
SMILESCOCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(O)c(C)c3)c2c1
InChIInChI=1S/C21H22N4O3/c1-14-10-16(6-8-19(14)26)25-21-17-11-15(5-7-18(17)23-13-24-21)4-3-9-22-20(27)12-28-2/h3-8,10-11,13,26H,9,12H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyGXZAGHHDMJEDDU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.16
Rot. Bonds7

About N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide

N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide (PubChem CID 69258612) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide
PubChem CID69258612
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide
SMILESCOCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(O)c(C)c3)c2c1
InChIInChI=1S/C21H22N4O3/c1-14-10-16(6-8-19(14)26)25-21-17-11-15(5-7-18(17)23-13-24-21)4-3-9-22-20(27)12-28-2/h3-8,10-11,13,26H,9,12H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyGXZAGHHDMJEDDU-UHFFFAOYSA-N
XLogP3.16
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 69258107
2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 137376541
2-ethoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 69115903
6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
CID 89024681
2-methoxy-N-[(E)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]acetamide
CID 102251503
ethyl N-[(Z)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 90656920
(E)-3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 22484233
N-[3-(4-chloroquinazolin-6-yl)prop-2-enyl]acetamide
CID 169466581
6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
3-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 69485575
2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
CID 21002903

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide (CID 69258612) is N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide is COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(O)c(C)c3)c2c1.
What is the InChIKey of N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide?
The InChIKey is GXZAGHHDMJEDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-10-16(6-8-19(14)26)25-21-17-11-15(5-7-18(17)23-13-24-21)4-3-9-22-20(27)12-28-2/h3-8,10-11,13,26H,9,12H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide?
N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide has a molecular weight of 378.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide is sourced from PubChem (CID 69258612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).