4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid

C22H24N2O4 — CID 66717295

IUPAC4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid
SMILESCC1Oc2ccc(CN3CCC(c4ccc(C(=O)O)cc4)CC3)cc2NC1=O
InChIInChI=1S/C22H24N2O4/c1-14-21(25)23-19-12-15(2-7-20(19)28-14)13-24-10-8-17(9-11-24)16-3-5-18(6-4-16)22(26)27/h2-7,12,14,17H,8-11,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyBGGAXINXZXGLTH-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.48
Rot. Bonds4

About 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid

4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid (PubChem CID 66717295) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid
PubChem CID66717295
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid
SMILESCC1Oc2ccc(CN3CCC(c4ccc(C(=O)O)cc4)CC3)cc2NC1=O
InChIInChI=1S/C22H24N2O4/c1-14-21(25)23-19-12-15(2-7-20(19)28-14)13-24-10-8-17(9-11-24)16-3-5-18(6-4-16)22(26)27/h2-7,12,14,17H,8-11,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyBGGAXINXZXGLTH-UHFFFAOYSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoate
CID 66716973
N-cyclopropyl-2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]acetamide
CID 66717065
N-methyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716807
N-ethyl-4-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]benzamide
CID 66717241
6-[[4-[4-(2-cyclopropyl-2-oxoethyl)phenyl]piperazin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 158009004
4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 66716751
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
1-[(4-cyclopropylphenyl)methyl]-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 119047537
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 67285142
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
5-[1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189769

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid (CID 66717295) is 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid is CC1Oc2ccc(CN3CCC(c4ccc(C(=O)O)cc4)CC3)cc2NC1=O.
What is the InChIKey of 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid?
The InChIKey is BGGAXINXZXGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-21(25)23-19-12-15(2-7-20(19)28-14)13-24-10-8-17(9-11-24)16-3-5-18(6-4-16)22(26)27/h2-7,12,14,17H,8-11,13H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid?
4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 66717295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).