2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid

C19H21NO4 — CID 119226811

IUPAC2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)C2(C)CCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C19H21NO4/c1-12-15(17(21)22)10-14(24-12)11-20-18(23)19(2)9-5-7-13-6-3-4-8-16(13)19/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPBJXPBHIIZPZSD-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.20
Rot. Bonds4

About 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 119226811) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid
PubChem CID119226811
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)C2(C)CCCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C19H21NO4/c1-12-15(17(21)22)10-14(24-12)11-20-18(23)19(2)9-5-7-13-6-3-4-8-16(13)19/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyPBJXPBHIIZPZSD-UHFFFAOYSA-N
XLogP3.20
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid (CID 119226811) is 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)C2(C)CCCc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is PBJXPBHIIZPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-15(17(21)22)10-14(24-12)11-20-18(23)19(2)9-5-7-13-6-3-4-8-16(13)19/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).