4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one

Name: 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₃ClN₂O₂ — CID 134157858

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one

SMILESCN(CCCCN1C(=O)COc2ccccc21)Cc1ccc(Cl)cc1

InChIInChI=1S/C20H23ClN2O2/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3

InChIKeyNSULTPVPXTUFGQ-UHFFFAOYSA-N

MW358.87 g/mol

LogP3.98

Rot. Bonds7

About 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one

4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one (PubChem CID 134157858) has the molecular formula C₂₀H₂₃ClN₂O₂ and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name	4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one
PubChem CID	134157858
Molecular Formula	C₂₀H₂₃ClN₂O₂
Molecular Weight	358.87 g/mol
Exact Mass	358.14
IUPAC Name	4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one
SMILES	CN(CCCCN1C(=O)COc2ccccc21)Cc1ccc(Cl)cc1
InChI	InChI=1S/C20H23ClN2O2/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3
InChIKey	NSULTPVPXTUFGQ-UHFFFAOYSA-N
XLogP	3.98
TPSA	32.78 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.87
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one (CID 134157858) is 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one is CN(CCCCN1C(=O)COc2ccccc21)Cc1ccc(Cl)cc1.

What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one?

The InChIKey is NSULTPVPXTUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3.

What are the key properties of 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one?

4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one has a molecular weight of 358.87 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)methyl-methylamino]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 134157858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134157858 — identifiers, structure, computed properties (public domain)

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