4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one

C18H22N2O3 — CID 119397937

IUPAC4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one
SMILESCNCC1CCCN(C(=O)c2c(C)c3ccccc3oc2=O)C1
InChIInChI=1S/C18H22N2O3/c1-12-14-7-3-4-8-15(14)23-18(22)16(12)17(21)20-9-5-6-13(11-20)10-19-2/h3-4,7-8,13,19H,5-6,9-11H2,1-2H3
InChIKeyAMJZXDKLAKEJJF-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.17
Rot. Bonds3

About 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one

4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one (PubChem CID 119397937) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one
PubChem CID119397937
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one
SMILESCNCC1CCCN(C(=O)c2c(C)c3ccccc3oc2=O)C1
InChIInChI=1S/C18H22N2O3/c1-12-14-7-3-4-8-15(14)23-18(22)16(12)17(21)20-9-5-6-13(11-20)10-19-2/h3-4,7-8,13,19H,5-6,9-11H2,1-2H3
InChIKeyAMJZXDKLAKEJJF-UHFFFAOYSA-N
XLogP2.17
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119398830
3-(4-aminopiperidine-1-carbonyl)-4-methylchromen-2-one;hydrochloride
CID 119375931
3-(9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carbonyl)-4-methylchromen-2-one
CID 86778555
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
4-methyl-3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 119539340
6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
CID 119491505
[(3S)-3-(methylaminomethyl)piperidin-1-yl]-(4-methylquinolin-2-yl)methanone
CID 124594515
[3-(methylaminomethyl)piperidin-1-yl]-(2-sulfanylphenyl)methanone
CID 107024092
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
(2-methyl-1-benzofuran-3-yl)-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 126800553
[3-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-oxazol-5-yl)methanone
CID 119399002
4-[(3R)-3-(methylaminomethyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 124684521

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one (CID 119397937) is 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one is CNCC1CCCN(C(=O)c2c(C)c3ccccc3oc2=O)C1.
What is the InChIKey of 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one?
The InChIKey is AMJZXDKLAKEJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-14-7-3-4-8-15(14)23-18(22)16(12)17(21)20-9-5-6-13(11-20)10-19-2/h3-4,7-8,13,19H,5-6,9-11H2,1-2H3.
What are the key properties of 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one?
4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one has a molecular weight of 314.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 119397937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).