N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

C21H26N2O3 — CID 95339584

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
SMILESCCN1C[C@@H](CN(C)Cc2cccc3c2OCCO3)Oc2ccccc21
InChIInChI=1S/C21H26N2O3/c1-3-23-15-17(26-19-9-5-4-8-18(19)23)14-22(2)13-16-7-6-10-20-21(16)25-12-11-24-20/h4-10,17H,3,11-15H2,1-2H3/t17-/m1/s1
InChIKeySMAJXPPWURXDBY-QGZVFWFLSA-N
MW354.45 g/mol
LogP3.18
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (PubChem CID 95339584) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
PubChem CID95339584
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
SMILESCCN1C[C@@H](CN(C)Cc2cccc3c2OCCO3)Oc2ccccc21
InChIInChI=1S/C21H26N2O3/c1-3-23-15-17(26-19-9-5-4-8-18(19)23)14-22(2)13-16-7-6-10-20-21(16)25-12-11-24-20/h4-10,17H,3,11-15H2,1-2H3/t17-/m1/s1
InChIKeySMAJXPPWURXDBY-QGZVFWFLSA-N
XLogP3.18
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,6-dichloro-4-pyridinyl)methyl]-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
CID 52536708
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
CID 17489542
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 18094567
1-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18094588
(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31910422
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethanamine
CID 82112897
1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 95339556
2-[4-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]butyl]isoindole-1,3-dione
CID 31688003
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 18094513
7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95337598
2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 92514473
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (CID 95339584) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is CCN1C[C@@H](CN(C)Cc2cccc3c2OCCO3)Oc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
The InChIKey is SMAJXPPWURXDBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-23-15-17(26-19-9-5-4-8-18(19)23)14-22(2)13-16-7-6-10-20-21(16)25-12-11-24-20/h4-10,17H,3,11-15H2,1-2H3/t17-/m1/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine has a molecular weight of 354.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 95339584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).