(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine

C21H28N2O3 — CID 99943544

IUPAC(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
SMILESCOc1cc2c(cc1CN(C)[C@H](C)Cc1cc(C)ccn1)OCCCO2
InChIInChI=1S/C21H28N2O3/c1-15-6-7-22-18(10-15)11-16(2)23(3)14-17-12-20-21(13-19(17)24-4)26-9-5-8-25-20/h6-7,10,12-13,16H,5,8-9,11,14H2,1-4H3/t16-/m1/s1
InChIKeyUJISYXZUDOROJS-MRXNPFEDSA-N
MW356.47 g/mol
LogP3.62
Rot. Bonds6

About (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine

(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine (PubChem CID 99943544) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
PubChem CID99943544
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
SMILESCOc1cc2c(cc1CN(C)[C@H](C)Cc1cc(C)ccn1)OCCCO2
InChIInChI=1S/C21H28N2O3/c1-15-6-7-22-18(10-15)11-16(2)23(3)14-17-12-20-21(13-19(17)24-4)26-9-5-8-25-20/h6-7,10,12-13,16H,5,8-9,11,14H2,1-4H3/t16-/m1/s1
InChIKeyUJISYXZUDOROJS-MRXNPFEDSA-N
XLogP3.62
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(1R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 99930753
(2R)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 124752794
N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 46997844
(2R)-N-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 95046645
(2S)-N-methyl-1-(4-methyl-2-pyridinyl)-N-(1,3-thiazol-2-ylmethyl)propan-2-amine
CID 124758227
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 46993022
(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
CID 95122713
(2S)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 124754653
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-[(2S)-1-(4-methyl-2-pyridinyl)propan-2-yl]urea
CID 125173171
(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
CID 99961717
(2R)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 126441426
(2S)-N-[(3-cyclohexylimidazol-4-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine
CID 124749899

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine?
The IUPAC name of (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine (CID 99943544) is (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine.
What is the SMILES notation for (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine?
The canonical SMILES for (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine is COc1cc2c(cc1CN(C)[C@H](C)Cc1cc(C)ccn1)OCCCO2.
What is the InChIKey of (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine?
The InChIKey is UJISYXZUDOROJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-6-7-22-18(10-15)11-16(2)23(3)14-17-12-20-21(13-19(17)24-4)26-9-5-8-25-20/h6-7,10,12-13,16H,5,8-9,11,14H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine?
(2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine has a molecular weight of 356.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methyl-1-(4-methyl-2-pyridinyl)propan-2-amine is sourced from PubChem (CID 99943544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).