2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

C18H26N2O3 — CID 95416692

IUPAC2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESCC1CCN(CCc2ccc3c(c2)N(CC(=O)O)CCO3)CC1
InChIInChI=1S/C18H26N2O3/c1-14-4-7-19(8-5-14)9-6-15-2-3-17-16(12-15)20(10-11-23-17)13-18(21)22/h2-3,12,14H,4-11,13H2,1H3,(H,21,22)
InChIKeyNMYJEWGRASIQMF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.24
Rot. Bonds5

About 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 95416692) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
PubChem CID95416692
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESCC1CCN(CCc2ccc3c(c2)N(CC(=O)O)CCO3)CC1
InChIInChI=1S/C18H26N2O3/c1-14-4-7-19(8-5-14)9-6-15-2-3-17-16(12-15)20(10-11-23-17)13-18(21)22/h2-3,12,14H,4-11,13H2,1H3,(H,21,22)
InChIKeyNMYJEWGRASIQMF-UHFFFAOYSA-N
XLogP2.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[2-(dipropylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416691
2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 82262013
2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416696
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416706
2-[6-(2-morpholin-4-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416704
[4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057982
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 87000378
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (CID 95416692) is 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is CC1CCN(CCc2ccc3c(c2)N(CC(=O)O)CCO3)CC1.
What is the InChIKey of 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is NMYJEWGRASIQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14-4-7-19(8-5-14)9-6-15-2-3-17-16(12-15)20(10-11-23-17)13-18(21)22/h2-3,12,14H,4-11,13H2,1H3,(H,21,22).
What are the key properties of 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 318.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 95416692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).