2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid

C15H21NO3 — CID 65080724

IUPAC2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CCCOCC2)cc1
InChIInChI=1S/C15H21NO3/c1-12-4-6-14(7-5-12)16(11-15(17)18)13-3-2-9-19-10-8-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyODSBDNMDVRQVPD-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.46
Rot. Bonds4

About 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid

2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid (PubChem CID 65080724) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
PubChem CID65080724
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CCCOCC2)cc1
InChIInChI=1S/C15H21NO3/c1-12-4-6-14(7-5-12)16(11-15(17)18)13-3-2-9-19-10-8-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyODSBDNMDVRQVPD-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid?
The IUPAC name of 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid (CID 65080724) is 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid.
What is the SMILES notation for 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid?
The canonical SMILES for 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid is Cc1ccc(N(CC(=O)O)C2CCCOCC2)cc1.
What is the InChIKey of 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid?
The InChIKey is ODSBDNMDVRQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-4-6-14(7-5-12)16(11-15(17)18)13-3-2-9-19-10-8-13/h4-7,13H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid?
2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-N-(oxepan-4-yl)anilino]acetic acid is sourced from PubChem (CID 65080724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).