1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide

C18H22N2O3 — CID 2603986

IUPAC1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
SMILESCc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C
InChIInChI=1S/C18H22N2O3/c1-11-3-4-15-14(9-16(21)23-17(15)12(11)2)10-20-7-5-13(6-8-20)18(19)22/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,22)
InChIKeyLWYJYNXQBBZLKF-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.11
Rot. Bonds3

About 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide

1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 2603986) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
PubChem CID2603986
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide
SMILESCc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C
InChIInChI=1S/C18H22N2O3/c1-11-3-4-15-14(9-16(21)23-17(15)12(11)2)10-20-7-5-13(6-8-20)18(19)22/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,22)
InChIKeyLWYJYNXQBBZLKF-UHFFFAOYSA-N
XLogP2.11
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide (CID 2603986) is 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide is Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is LWYJYNXQBBZLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-3-4-15-14(9-16(21)23-17(15)12(11)2)10-20-7-5-13(6-8-20)18(19)22/h3-4,9,13H,5-8,10H2,1-2H3,(H2,19,22).
What are the key properties of 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide?
1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 2603986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).