bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone

C21H30N4O5 — CID 157240121

IUPACbis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.CCC(=O)NC.CCC(=O)NC.O=C(O)c1cccnc1
InChIInChI=1S/C7H7NO.C6H5NO2.2C4H9NO/c1-6(9)7-3-2-4-8-5-7;8-6(9)5-2-1-3-7-4-5;2*1-3-4(6)5-2/h2-5H,1H3;1-4H,(H,8,9);2*3H2,1-2H3,(H,5,6)
InChIKeyAVCMNFLWXXEMDV-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.35
Rot. Bonds4

About bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone

bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone (PubChem CID 157240121) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone.

Molecular Properties

Compound Namebis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone
PubChem CID157240121
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Namebis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.CCC(=O)NC.CCC(=O)NC.O=C(O)c1cccnc1
InChIInChI=1S/C7H7NO.C6H5NO2.2C4H9NO/c1-6(9)7-3-2-4-8-5-7;8-6(9)5-2-1-3-7-4-5;2*1-3-4(6)5-2/h2-5H,1H3;1-4H,(H,8,9);2*3H2,1-2H3,(H,5,6)
InChIKeyAVCMNFLWXXEMDV-UHFFFAOYSA-N
XLogP2.35
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone?
The IUPAC name of bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone (CID 157240121) is bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone.
What is the SMILES notation for bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone?
The canonical SMILES for bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.CCC(=O)NC.CCC(=O)NC.O=C(O)c1cccnc1.
What is the InChIKey of bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone?
The InChIKey is AVCMNFLWXXEMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C6H5NO2.2C4H9NO/c1-6(9)7-3-2-4-8-5-7;8-6(9)5-2-1-3-7-4-5;2*1-3-4(6)5-2/h2-5H,1H3;1-4H,(H,8,9);2*3H2,1-2H3,(H,5,6).
What are the key properties of bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone?
bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone has a molecular weight of 418.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylpropanamide);pyridine-3-carboxylic acid;1-pyridin-3-ylethanone is sourced from PubChem (CID 157240121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).