4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C20H34N3O2+ — CID 159216543

IUPAC4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[N+]1(CCOCCCCCN2CCOc3cc(N)ccc32)CCCC1
InChIInChI=1S/C20H34N3O2/c1-23(11-4-5-12-23)13-16-24-14-6-2-3-9-22-10-15-25-20-17-18(21)7-8-19(20)22/h7-8,17H,2-6,9-16,21H2,1H3/q+1
InChIKeyBTAXCUYPKYRPME-UHFFFAOYSA-N
MW348.51 g/mol
LogP2.89
Rot. Bonds9

About 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 159216543) has the molecular formula C20H34N3O2+ and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID159216543
Molecular FormulaC20H34N3O2+
Molecular Weight348.51 g/mol
Exact Mass348.26
IUPAC Name4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[N+]1(CCOCCCCCN2CCOc3cc(N)ccc32)CCCC1
InChIInChI=1S/C20H34N3O2/c1-23(11-4-5-12-23)13-16-24-14-6-2-3-9-22-10-15-25-20-17-18(21)7-8-19(20)22/h7-8,17H,2-6,9-16,21H2,1H3/q+1
InChIKeyBTAXCUYPKYRPME-UHFFFAOYSA-N
XLogP2.89
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428338
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
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-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 158735359
4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118889002
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
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
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
1-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-2,3-dihydroindol-6-amine
CID 67236454

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 159216543) is 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine is C[N+]1(CCOCCCCCN2CCOc3cc(N)ccc32)CCCC1.
What is the InChIKey of 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is BTAXCUYPKYRPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N3O2/c1-23(11-4-5-12-23)13-16-24-14-6-2-3-9-22-10-15-25-20-17-18(21)7-8-19(20)22/h7-8,17H,2-6,9-16,21H2,1H3/q+1.
What are the key properties of 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 348.51 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 159216543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).