N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide

C26H25N5O5 — CID 117092333

IUPACN-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
SMILESCOc1cc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIInChI=1S/C26H25N5O5/c1-15(32)28-17-5-7-18(8-6-17)29-25-19-11-22(33-2)23(34-3)12-20(19)30-26(31-25)27-13-16-4-9-21-24(10-16)36-14-35-21/h4-12H,13-14H2,1-3H3,(H,28,32)(H2,27,29,30,31)
InChIKeyLEYYOQBIECKLPT-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.69
Rot. Bonds8

About N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide (PubChem CID 117092333) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
PubChem CID117092333
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC NameN-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
SMILESCOc1cc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC
InChIInChI=1S/C26H25N5O5/c1-15(32)28-17-5-7-18(8-6-17)29-25-19-11-22(33-2)23(34-3)12-20(19)30-26(31-25)27-13-16-4-9-21-24(10-16)36-14-35-21/h4-12H,13-14H2,1-3H3,(H,28,32)(H2,27,29,30,31)
InChIKeyLEYYOQBIECKLPT-UHFFFAOYSA-N
XLogP4.69
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[[3-(1,3-benzodioxol-5-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112951520
1-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pyrimidin-2-yl]thiourea
CID 59020544
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
CID 21183886
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525721
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide (CID 117092333) is N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide is COc1cc2nc(NCc3ccc4c(c3)OCO4)nc(Nc3ccc(NC(C)=O)cc3)c2cc1OC.
What is the InChIKey of N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide?
The InChIKey is LEYYOQBIECKLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-15(32)28-17-5-7-18(8-6-17)29-25-19-11-22(33-2)23(34-3)12-20(19)30-26(31-25)27-13-16-4-9-21-24(10-16)36-14-35-21/h4-12H,13-14H2,1-3H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide has a molecular weight of 487.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117092333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).