4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one

C19H26N2O2 — CID 4893279

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
SMILESCCN1CCN(Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1
InChIInChI=1S/C19H26N2O2/c1-4-20-7-9-21(10-8-20)13-16-12-19(22)23-18-6-5-15(14(2)3)11-17(16)18/h5-6,11-12,14H,4,7-10,13H2,1-3H3
InChIKeyJXEPWHVYHXCEJQ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.05
Rot. Bonds4

About 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one

4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one (PubChem CID 4893279) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
PubChem CID4893279
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
SMILESCCN1CCN(Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1
InChIInChI=1S/C19H26N2O2/c1-4-20-7-9-21(10-8-20)13-16-12-19(22)23-18-6-5-15(14(2)3)11-17(16)18/h5-6,11-12,14H,4,7-10,13H2,1-3H3
InChIKeyJXEPWHVYHXCEJQ-UHFFFAOYSA-N
XLogP3.05
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,9S)-11-[(2-oxo-6-propan-2-ylchromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982689
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one
CID 139049410
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
CID 7645882
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 27202698

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one (CID 4893279) is 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one is CCN1CCN(Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one?
The InChIKey is JXEPWHVYHXCEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-20-7-9-21(10-8-20)13-16-12-19(22)23-18-6-5-15(14(2)3)11-17(16)18/h5-6,11-12,14H,4,7-10,13H2,1-3H3.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one?
4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one has a molecular weight of 314.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 4893279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).