4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol

C20H20ClN3O4 — CID 18980300

IUPAC4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
SMILESOCCCCOc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C20H20ClN3O4/c21-14-4-5-16-15(10-14)19(24-20(23-16)26-8-2-1-7-25)22-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10,25H,1-2,7-8,11-12H2,(H,22,23,24)
InChIKeyVBTXQUSSIGOTHY-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.78
Rot. Bonds8

About 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol

4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol (PubChem CID 18980300) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
PubChem CID18980300
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
SMILESOCCCCOc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C20H20ClN3O4/c21-14-4-5-16-15(10-14)19(24-20(23-16)26-8-2-1-7-25)22-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10,25H,1-2,7-8,11-12H2,(H,22,23,24)
InChIKeyVBTXQUSSIGOTHY-UHFFFAOYSA-N
XLogP3.78
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol 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

CID 158745583
CID 158745583
(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
CID 18796748
6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
CID 21183941
ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
CID 21184034
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
CID 160516491
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol (CID 18980300) is 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol is OCCCCOc1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol?
The InChIKey is VBTXQUSSIGOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-14-4-5-16-15(10-14)19(24-20(23-16)26-8-2-1-7-25)22-11-13-3-6-17-18(9-13)28-12-27-17/h3-6,9-10,25H,1-2,7-8,11-12H2,(H,22,23,24).
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol?
4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol has a molecular weight of 401.85 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol is sourced from PubChem (CID 18980300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).