6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid

C22H23ClN4O4 — CID 21183941

IUPAC6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C22H23ClN4O4/c23-15-6-7-17-16(11-15)21(25-12-14-5-8-18-19(10-14)31-13-30-18)27-22(26-17)24-9-3-1-2-4-20(28)29/h5-8,10-11H,1-4,9,12-13H2,(H,28,29)(H2,24,25,26,27)
InChIKeyYEWFGVQXTFENNW-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.68
Rot. Bonds10

About 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid

6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid (PubChem CID 21183941) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
PubChem CID21183941
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C22H23ClN4O4/c23-15-6-7-17-16(11-15)21(25-12-14-5-8-18-19(10-14)31-13-30-18)27-22(26-17)24-9-3-1-2-4-20(28)29/h5-8,10-11H,1-4,9,12-13H2,(H,28,29)(H2,24,25,26,27)
InChIKeyYEWFGVQXTFENNW-UHFFFAOYSA-N
XLogP4.68
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid with MolForge

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Related Compounds

ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
CID 21184034
(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
CID 18796748
CID 158745583
CID 158745583
4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
CID 18980300
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
5-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]pentanoic acid
CID 10157760
2-N,4-N-dibenzyl-6-chloroquinazoline-2,4-diamine
CID 46224520
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
4-[[[6-chloro-2-(thiophen-2-ylmethylamino)quinazolin-4-yl]amino]methyl]benzoic acid
CID 70037881
2-N-(2-aminoethyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6,7,8-trimethoxyquinazoline-2,4-diamine
CID 21183886
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847173
6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one
CID 90647130

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid (CID 21183941) is 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid is O=C(O)CCCCCNc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid?
The InChIKey is YEWFGVQXTFENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-15-6-7-17-16(11-15)21(25-12-14-5-8-18-19(10-14)31-13-30-18)27-22(26-17)24-9-3-1-2-4-20(28)29/h5-8,10-11H,1-4,9,12-13H2,(H,28,29)(H2,24,25,26,27).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid?
6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid has a molecular weight of 442.90 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 21183941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).