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

C21H39N5O2 — CID 145102071

IUPACN'-[3-[2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethylamino]ethoxy]propyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCCOCCNCCN1CCOc2cc(N)ccc21)CCN(C)C
InChIInChI=1S/C21H39N5O2/c1-4-25(13-12-24(2)3)10-5-15-27-16-9-23-8-11-26-14-17-28-21-18-19(22)6-7-20(21)26/h6-7,18,23H,4-5,8-17,22H2,1-3H3
InChIKeyGGCGGIWNHPPTTA-UHFFFAOYSA-N
MW393.58 g/mol
LogP1.35
Rot. Bonds14

About 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

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 (PubChem CID 145102071) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[3-[2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethylamino]ethoxy]propyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
PubChem CID145102071
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC NameN'-[3-[2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethylamino]ethoxy]propyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCCOCCNCCN1CCOc2cc(N)ccc21)CCN(C)C
InChIInChI=1S/C21H39N5O2/c1-4-25(13-12-24(2)3)10-5-15-27-16-9-23-8-11-26-14-17-28-21-18-19(22)6-7-20(21)26/h6-7,18,23H,4-5,8-17,22H2,1-3H3
InChIKeyGGCGGIWNHPPTTA-UHFFFAOYSA-N
XLogP1.35
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
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
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
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
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
2-[[(Z)-2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)propyl-methylamino]ethenyl]amino]ethanol
CID 145102062
[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
CID 145102076
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCCOCCNCCN1CCOc2cc(N)ccc21)CCN(C)C.
What is the InChIKey of 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?
The InChIKey is GGCGGIWNHPPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-4-25(13-12-24(2)3)10-5-15-27-16-9-23-8-11-26-14-17-28-21-18-19(22)6-7-20(21)26/h6-7,18,23H,4-5,8-17,22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 393.58 g/mol, XLogP of 1.35, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145102071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).