N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

C22H23ClN4O2 — CID 142677265

IUPACN-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESClc1cccc(Nc2ncnc3cc4c(cc23)OC(CCN2CCCC2)CO4)c1
InChIInChI=1S/C22H23ClN4O2/c23-15-4-3-5-16(10-15)26-22-18-11-21-20(12-19(18)24-14-25-22)28-13-17(29-21)6-9-27-7-1-2-8-27/h3-5,10-12,14,17H,1-2,6-9,13H2,(H,24,25,26)
InChIKeyJOEGNAOGRQEMGJ-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.65
Rot. Bonds5

About N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (PubChem CID 142677265) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
PubChem CID142677265
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
SMILESClc1cccc(Nc2ncnc3cc4c(cc23)OC(CCN2CCCC2)CO4)c1
InChIInChI=1S/C22H23ClN4O2/c23-15-4-3-5-16(10-15)26-22-18-11-21-20(12-19(18)24-14-25-22)28-13-17(29-21)6-9-27-7-1-2-8-27/h3-5,10-12,14,17H,1-2,6-9,13H2,(H,24,25,26)
InChIKeyJOEGNAOGRQEMGJ-UHFFFAOYSA-N
XLogP4.65
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 170622569
CID 170622569
2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 142677240
7-ethyl-N-(3-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 20747417
N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677267
2-[2-[4-(3-chloro-4-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethyl-(2-hydroxyethyl)amino]ethanol
CID 142677254
N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677280
N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677275
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
CID 69169474
N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 174205342
6-chloro-N-(3-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 141179297
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
CID 155680225

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine (CID 142677265) is N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is Clc1cccc(Nc2ncnc3cc4c(cc23)OC(CCN2CCCC2)CO4)c1.
What is the InChIKey of N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
The InChIKey is JOEGNAOGRQEMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-15-4-3-5-16(10-15)26-22-18-11-21-20(12-19(18)24-14-25-22)28-13-17(29-21)6-9-27-7-1-2-8-27/h3-5,10-12,14,17H,1-2,6-9,13H2,(H,24,25,26).
What are the key properties of N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine?
N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine has a molecular weight of 410.91 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 142677265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).