N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine

C24H27N3O3 — CID 166636210

IUPACN'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCN
InChIInChI=1S/C24H27N3O3/c1-16-19(17-7-9-22-23(14-17)30-13-12-29-22)4-3-5-20(16)21-8-6-18(15-26-11-10-25)24(27-21)28-2/h3-9,14,26H,10-13,15,25H2,1-2H3
InChIKeyLLJRFHIXGQMOOS-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.55
Rot. Bonds7

About N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine

N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine (PubChem CID 166636210) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine
PubChem CID166636210
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine
SMILESCOc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCN
InChIInChI=1S/C24H27N3O3/c1-16-19(17-7-9-22-23(14-17)30-13-12-29-22)4-3-5-20(16)21-8-6-18(15-26-11-10-25)24(27-21)28-2/h3-9,14,26H,10-13,15,25H2,1-2H3
InChIKeyLLJRFHIXGQMOOS-UHFFFAOYSA-N
XLogP3.55
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 3280
Ethaverine Hydrochloride
CID 5702159
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CID 70882
Dimoxyline
CID 21878
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CID 22023
RAS inhibitor Abd-7
CID 134812710
Papaveraldylamine
CID 38370
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
N-[5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 155556531
6,7-Dimethoxy-3-(4-methoxyphenyl)-1-methylisoquinoline
CID 3717793
2-(2,6-diethylphenyl)-4-methoxy-N-(5-methoxy-2-methylphenyl)-5,6,7,8-tetrahydroquinolin-5-amine
CID 25191897
(2S,3S,11bS)-9,10-dimethoxy-3-(4-methylpyridin-2-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine
CID 46216691

Frequently Asked Questions

What is the IUPAC name of N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine (CID 166636210) is N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine is COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCN.
What is the InChIKey of N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine?
The InChIKey is LLJRFHIXGQMOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-19(17-7-9-22-23(14-17)30-13-12-29-22)4-3-5-20(16)21-8-6-18(15-26-11-10-25)24(27-21)28-2/h3-9,14,26H,10-13,15,25H2,1-2H3.
What are the key properties of N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine?
N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine has a molecular weight of 405.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 166636210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).