4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one

C19H28N2O3+2 — CID 7645882

IUPAC4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
SMILESCC(C)c1ccc2oc(=O)cc(C[NH+]3CC[NH+](CCO)CC3)c2c1
InChIInChI=1S/C19H26N2O3/c1-14(2)15-3-4-18-17(11-15)16(12-19(23)24-18)13-21-7-5-20(6-8-21)9-10-22/h3-4,11-12,14,22H,5-10,13H2,1-2H3/p+2
InChIKeyGKRFVXWOUIPAML-UHFFFAOYSA-P
MW332.44 g/mol
LogP-0.81
Rot. Bonds5

About 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one

4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one (PubChem CID 7645882) has the molecular formula C19H28N2O3+2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
PubChem CID7645882
Molecular FormulaC19H28N2O3+2
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one
SMILESCC(C)c1ccc2oc(=O)cc(C[NH+]3CC[NH+](CCO)CC3)c2c1
InChIInChI=1S/C19H26N2O3/c1-14(2)15-3-4-18-17(11-15)16(12-19(23)24-18)13-21-7-5-20(6-8-21)9-10-22/h3-4,11-12,14,22H,5-10,13H2,1-2H3/p+2
InChIKeyGKRFVXWOUIPAML-UHFFFAOYSA-P
XLogP-0.81
TPSA59.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 2028408
4-[(4-ethylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
CID 4893279
4-[[4-(hydroxymethyl)triazol-2-yl]methyl]-6-propan-2-ylchromen-2-one
CID 139049410
2-chloro-N-[(2-oxo-6-propan-2-ylchromen-4-yl)methyl]-2-phenylacetamide
CID 110274494
6,7-dihydroxy-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6918978
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7198627
6-chloro-4-[[4-(2-methoxyphenyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one dichloride
CID 44664206
4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8547498
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
CID 7198590
6,16-di(propan-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149873
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2655455
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one (CID 7645882) is 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one is CC(C)c1ccc2oc(=O)cc(C[NH+]3CC[NH+](CCO)CC3)c2c1.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one?
The InChIKey is GKRFVXWOUIPAML-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26N2O3/c1-14(2)15-3-4-18-17(11-15)16(12-19(23)24-18)13-21-7-5-20(6-8-21)9-10-22/h3-4,11-12,14,22H,5-10,13H2,1-2H3/p+2.
What are the key properties of 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one?
4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one has a molecular weight of 332.44 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 7645882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).