4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C20H35N4O2+ — CID 121428338

IUPAC4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[N+]1(CCOCCNCCN2CCOc3cc(N)ccc32)CCCCC1
InChIInChI=1S/C20H35N4O2/c1-24(11-3-2-4-12-24)13-16-25-14-8-22-7-9-23-10-15-26-20-17-18(21)5-6-19(20)23/h5-6,17,22H,2-4,7-16,21H2,1H3/q+1
InChIKeyKQHARFSQAJKCEW-UHFFFAOYSA-N
MW363.53 g/mol
LogP1.70
Rot. Bonds9

About 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 121428338) has the molecular formula C20H35N4O2+ and a molecular weight of 363.53 g/mol. Its IUPAC name is 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID121428338
Molecular FormulaC20H35N4O2+
Molecular Weight363.53 g/mol
Exact Mass363.28
IUPAC Name4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[N+]1(CCOCCNCCN2CCOc3cc(N)ccc32)CCCCC1
InChIInChI=1S/C20H35N4O2/c1-24(11-3-2-4-12-24)13-16-25-14-8-22-7-9-23-10-15-26-20-17-18(21)5-6-19(20)23/h5-6,17,22H,2-4,7-16,21H2,1H3/q+1
InChIKeyKQHARFSQAJKCEW-UHFFFAOYSA-N
XLogP1.70
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 159216543
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118889002
4-[2-[2-(2-morpholin-4-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888988
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
N'-[3-[2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethylamino]ethoxy]propyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 145102071
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-ethenyl-(methylaminomethylidene)azanium
CID 145102078

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 121428338) is 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is C[N+]1(CCOCCNCCN2CCOc3cc(N)ccc32)CCCCC1.
What is the InChIKey of 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is KQHARFSQAJKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N4O2/c1-24(11-3-2-4-12-24)13-16-25-14-8-22-7-9-23-10-15-26-20-17-18(21)5-6-19(20)23/h5-6,17,22H,2-4,7-16,21H2,1H3/q+1.
What are the key properties of 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 363.53 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 121428338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).