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

C23H32N4O4 — CID 134533903

IUPAC2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-1-methoxypropyl]-4-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCOCCN1CC(C(CCN2CCOc3cc(N)ccc32)OC)Oc2cc(N)ccc21
InChIInChI=1S/C23H32N4O4/c1-28-11-9-27-15-23(31-22-14-17(25)4-6-19(22)27)20(29-2)7-8-26-10-12-30-21-13-16(24)3-5-18(21)26/h3-6,13-14,20,23H,7-12,15,24-25H2,1-2H3
InChIKeyMSJXHSZNXFWYSZ-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.37
Rot. Bonds8

About 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

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 (PubChem CID 134533903) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-1-methoxypropyl]-4-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID134533903
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name2-[3-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-1-methoxypropyl]-4-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCOCCN1CC(C(CCN2CCOc3cc(N)ccc32)OC)Oc2cc(N)ccc21
InChIInChI=1S/C23H32N4O4/c1-28-11-9-27-15-23(31-22-14-17(25)4-6-19(22)27)20(29-2)7-8-26-10-12-30-21-13-16(24)3-5-18(21)26/h3-6,13-14,20,23H,7-12,15,24-25H2,1-2H3
InChIKeyMSJXHSZNXFWYSZ-UHFFFAOYSA-N
XLogP2.37
TPSA95.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CC(C(CCN2CCOc3cc(N)ccc32)OC)Oc2cc(N)ccc21.
What is the InChIKey of 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?
The InChIKey is MSJXHSZNXFWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-28-11-9-27-15-23(31-22-14-17(25)4-6-19(22)27)20(29-2)7-8-26-10-12-30-21-13-16(24)3-5-18(21)26/h3-6,13-14,20,23H,7-12,15,24-25H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 428.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134533903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).