formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid

C19H27N3O6 — CID 154911641

IUPACformic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid
SMILESCNC(=O)C1CCCN(CC(=O)NCc2cc(C(=O)O)ccc2C)C1.O=CO
InChIInChI=1S/C18H25N3O4.CH2O2/c1-12-5-6-13(18(24)25)8-15(12)9-20-16(22)11-21-7-3-4-14(10-21)17(23)19-2;2-1-3/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H,(H,2,3)
InChIKeyHIRXOUKUHGHCGM-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.47
Rot. Bonds6

About formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid

formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 154911641) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Nameformic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid
PubChem CID154911641
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nameformic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid
SMILESCNC(=O)C1CCCN(CC(=O)NCc2cc(C(=O)O)ccc2C)C1.O=CO
InChIInChI=1S/C18H25N3O4.CH2O2/c1-12-5-6-13(18(24)25)8-15(12)9-20-16(22)11-21-7-3-4-14(10-21)17(23)19-2;2-1-3/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H,(H,2,3)
InChIKeyHIRXOUKUHGHCGM-UHFFFAOYSA-N
XLogP0.47
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid (CID 154911641) is formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid is CNC(=O)C1CCCN(CC(=O)NCc2cc(C(=O)O)ccc2C)C1.O=CO.
What is the InChIKey of formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is HIRXOUKUHGHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4.CH2O2/c1-12-5-6-13(18(24)25)8-15(12)9-20-16(22)11-21-7-3-4-14(10-21)17(23)19-2;2-1-3/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid?
formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 154911641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).