4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C19H33N4O2+ — CID 121428279

IUPAC4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[N+]1(C)CCN(CCCOCCN2CCOc3cc(N)ccc32)CC1
InChIInChI=1S/C19H33N4O2/c1-23(2)11-7-21(8-12-23)6-3-13-24-14-9-22-10-15-25-19-16-17(20)4-5-18(19)22/h4-5,16H,3,6-15,20H2,1-2H3/q+1
InChIKeyXHHLEVJXFZYIAI-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.27
Rot. Bonds7

About 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 121428279) has the molecular formula C19H33N4O2+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID121428279
Molecular FormulaC19H33N4O2+
Molecular Weight349.50 g/mol
Exact Mass349.26
IUPAC Name4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESC[N+]1(C)CCN(CCCOCCN2CCOc3cc(N)ccc32)CC1
InChIInChI=1S/C19H33N4O2/c1-23(2)11-7-21(8-12-23)6-3-13-24-14-9-22-10-15-25-19-16-17(20)4-5-18(19)22/h4-5,16H,3,6-15,20H2,1-2H3/q+1
InChIKeyXHHLEVJXFZYIAI-UHFFFAOYSA-N
XLogP1.27
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-[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-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428338
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
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
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
2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-1-methoxypropyl]-4-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 134533903
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 121428279) is 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is C[N+]1(C)CCN(CCCOCCN2CCOc3cc(N)ccc32)CC1.
What is the InChIKey of 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is XHHLEVJXFZYIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N4O2/c1-23(2)11-7-21(8-12-23)6-3-13-24-14-9-22-10-15-25-19-16-17(20)4-5-18(19)22/h4-5,16H,3,6-15,20H2,1-2H3/q+1.
What are the key properties of 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 349.50 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 121428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).