N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine

C20H27N3O — CID 13469323

IUPACN',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNC1c2cc(C)ccc2OCc2ncccc21
InChIInChI=1S/C20H27N3O/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-24-19-9-8-15(3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3
InChIKeyFIIJBUCDKUUFHX-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.30
Rot. Bonds6

About N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine

N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine (PubChem CID 13469323) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine
PubChem CID13469323
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNC1c2cc(C)ccc2OCc2ncccc21
InChIInChI=1S/C20H27N3O/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-24-19-9-8-15(3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3
InChIKeyFIIJBUCDKUUFHX-UHFFFAOYSA-N
XLogP3.30
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine with MolForge

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
3-[5-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-phenylamine
CID 44372111
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 15
CID 118420229
US10155760, Example 49
CID 118420369
US10155760, Example 50
CID 118429668
US10155760, Example 35
CID 118429827
US10155760, Example 48
CID 118429888
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine (CID 13469323) is N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine is CCN(CC)CCNC1c2cc(C)ccc2OCc2ncccc21.
What is the InChIKey of N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine?
The InChIKey is FIIJBUCDKUUFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-24-19-9-8-15(3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine?
N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine has a molecular weight of 325.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)ethane-1,2-diamine is sourced from PubChem (CID 13469323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).