N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide

C23H31N3O4 — CID 17251268

IUPACN-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)NC4CCCC4)CC3)c2c1
InChIInChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27)
InChIKeyBYDHVAGYYBKKKU-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.37
Rot. Bonds7

About N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide

N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 17251268) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
PubChem CID17251268
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)NC4CCCC4)CC3)c2c1
InChIInChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27)
InChIKeyBYDHVAGYYBKKKU-UHFFFAOYSA-N
XLogP2.37
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide (CID 17251268) is N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide is CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)NC4CCCC4)CC3)c2c1.
What is the InChIKey of N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is BYDHVAGYYBKKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27).
What are the key properties of N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17251268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).