3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one

C23H24N2O4 — CID 155543148

IUPAC3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C23H24N2O4/c26-19-7-6-18-14-20(23(28)29-22(18)15-19)21(27)8-9-24-10-12-25(13-11-24)16-17-4-2-1-3-5-17/h1-7,14-15,26H,8-13,16H2
InChIKeyTWCMPWOHJRZEFZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.89
Rot. Bonds6

About 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one

3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one (PubChem CID 155543148) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one
PubChem CID155543148
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C23H24N2O4/c26-19-7-6-18-14-20(23(28)29-22(18)15-19)21(27)8-9-24-10-12-25(13-11-24)16-17-4-2-1-3-5-17/h1-7,14-15,26H,8-13,16H2
InChIKeyTWCMPWOHJRZEFZ-UHFFFAOYSA-N
XLogP2.89
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-piperidin-1-ylpropanoyl)chromen-2-one
CID 25156895
3-[3-(4-methylpiperidin-1-yl)propanoyl]chromen-2-one
CID 25156898
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
4-[3-(4-benzylpiperazin-1-yl)propanoyl]-9-hydroxy-2,3-dihydro-1H-chromeno[3,4-b]pyridin-5-one
CID 5322426
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892
3-benzyl-8-hydroxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
CID 13381781
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
7-hydroxy-5-(hydroxymethyl)-3-(3-morpholin-4-ylpropanoyl)chromen-2-one;hydrochloride
CID 166066878
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
7-hydroxy-3-(2,3,4,5,6-pentafluorobenzoyl)chromen-2-one
CID 19074026

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one (CID 155543148) is 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one is O=C(CCN1CCN(Cc2ccccc2)CC1)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one?
The InChIKey is TWCMPWOHJRZEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-19-7-6-18-14-20(23(28)29-22(18)15-19)21(27)8-9-24-10-12-25(13-11-24)16-17-4-2-1-3-5-17/h1-7,14-15,26H,8-13,16H2.
What are the key properties of 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one?
3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one has a molecular weight of 392.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 155543148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).