2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one

C27H37N3O2 — CID 18675252

IUPAC2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one
SMILESCC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(CN)c2)Oc2ccccc21
InChIInChI=1S/C27H37N3O2/c1-20-10-8-11-21(2)29(20)16-6-3-7-17-30-24-14-4-5-15-25(24)32-26(27(30)31)23-13-9-12-22(18-23)19-28/h4-5,9,12-15,18,20-21,26H,3,6-8,10-11,16-17,19,28H2,1-2H3
InChIKeyULSZLAGIIKREDZ-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.05
Rot. Bonds8

About 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one

2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one (PubChem CID 18675252) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one
PubChem CID18675252
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one
SMILESCC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(CN)c2)Oc2ccccc21
InChIInChI=1S/C27H37N3O2/c1-20-10-8-11-21(2)29(20)16-6-3-7-17-30-24-14-4-5-15-25(24)32-26(27(30)31)23-13-9-12-22(18-23)19-28/h4-5,9,12-15,18,20-21,26H,3,6-8,10-11,16-17,19,28H2,1-2H3
InChIKeyULSZLAGIIKREDZ-UHFFFAOYSA-N
XLogP5.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one (CID 18675252) is 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one is CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(CN)c2)Oc2ccccc21.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one?
The InChIKey is ULSZLAGIIKREDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20-10-8-11-21(2)29(20)16-6-3-7-17-30-24-14-4-5-15-25(24)32-26(27(30)31)23-13-9-12-22(18-23)19-28/h4-5,9,12-15,18,20-21,26H,3,6-8,10-11,16-17,19,28H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one?
2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one has a molecular weight of 435.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 18675252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).