(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H22ClN3O3 — CID 2670278

IUPAC(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-23-8-10-24(11-9-23)16-7-6-14(21)12-15(16)22-20(25)19-13-26-17-4-2-3-5-18(17)27-19/h2-7,12,19H,8-11,13H2,1H3,(H,22,25)/t19-/m1/s1
InChIKeyIGOVRSREVDROMJ-LJQANCHMSA-N
MW387.87 g/mol
LogP2.87
Rot. Bonds3

About (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2670278) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2670278
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C20H22ClN3O3/c1-23-8-10-24(11-9-23)16-7-6-14(21)12-15(16)22-20(25)19-13-26-17-4-2-3-5-18(17)27-19/h2-7,12,19H,8-11,13H2,1H3,(H,22,25)/t19-/m1/s1
InChIKeyIGOVRSREVDROMJ-LJQANCHMSA-N
XLogP2.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090179
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
(2R)-N-(5-chloro-2-piperidin-1-ylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26707711
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7996245
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 30971775
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122299123
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]cyclohexanecarboxamide
CID 18082339
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40986066
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
5-chloro-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46616235
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2670278) is (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN1CCN(c2ccc(Cl)cc2NC(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IGOVRSREVDROMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-23-8-10-24(11-9-23)16-7-6-14(21)12-15(16)22-20(25)19-13-26-17-4-2-3-5-18(17)27-19/h2-7,12,19H,8-11,13H2,1H3,(H,22,25)/t19-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).