6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide

C23H24ClN2O3+ — CID 8546439

IUPAC6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide
SMILESO=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H23ClN2O3/c24-18-8-9-21-19(12-18)20(27)13-22(29-21)23(28)25-14-16-4-6-17(7-5-16)15-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,28)/p+1
InChIKeyGFCOMZDKFJHXCS-UHFFFAOYSA-O
MW411.91 g/mol
LogP2.95
Rot. Bonds5

About 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide

6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide (PubChem CID 8546439) has the molecular formula C23H24ClN2O3+ and a molecular weight of 411.91 g/mol. Its IUPAC name is 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide
PubChem CID8546439
Molecular FormulaC23H24ClN2O3+
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide
SMILESO=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(=O)c2cc(Cl)ccc2o1
InChIInChI=1S/C23H23ClN2O3/c24-18-8-9-21-19(12-18)20(27)13-22(29-21)23(28)25-14-16-4-6-17(7-5-16)15-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,28)/p+1
InChIKeyGFCOMZDKFJHXCS-UHFFFAOYSA-O
XLogP2.95
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 18775293
6-chloro-N-[2-(dimethylamino)-2-oxoethyl]-4-oxochromene-2-carboxamide
CID 9481083
6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one
CID 9226731
6-chloro-N-(4-chlorophenyl)-4-oxochromene-2-carboxamide
CID 9068735
6-chloro-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 26834060
5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 9143399
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-chloro-4-oxochromene-2-carboxamide
CID 35575825
6-chloro-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxochromene-2-carboxamide
CID 9473761
6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
N-[[4-(dimethylamino)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 17469485
6-chloro-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 146052662
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310257

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide?
The IUPAC name of 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide (CID 8546439) is 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide.
What is the SMILES notation for 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide?
The canonical SMILES for 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide is O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc(=O)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide?
The InChIKey is GFCOMZDKFJHXCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23ClN2O3/c24-18-8-9-21-19(12-18)20(27)13-22(29-21)23(28)25-14-16-4-6-17(7-5-16)15-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14-15H2,(H,25,28)/p+1.
What are the key properties of 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide?
6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-oxo-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]chromene-2-carboxamide is sourced from PubChem (CID 8546439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).