3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one

C22H23N2O4+ — CID 4059412

IUPAC3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)oc12
InChIInChI=1S/C22H22N2O4/c1-27-19-9-5-8-17-14-18(22(26)28-20(17)19)21(25)24-12-10-23(11-13-24)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyMTEUNHYCWMTJSD-UHFFFAOYSA-O
MW379.44 g/mol
LogP1.34
Rot. Bonds4

About 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one

3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one (PubChem CID 4059412) has the molecular formula C22H23N2O4+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one
PubChem CID4059412
Molecular FormulaC22H23N2O4+
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)oc12
InChIInChI=1S/C22H22N2O4/c1-27-19-9-5-8-17-14-18(22(26)28-20(17)19)21(25)24-12-10-23(11-13-24)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyMTEUNHYCWMTJSD-UHFFFAOYSA-O
XLogP1.34
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.34
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 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one (CID 4059412) is 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)oc12.
What is the InChIKey of 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one?
The InChIKey is MTEUNHYCWMTJSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O4/c1-27-19-9-5-8-17-14-18(22(26)28-20(17)19)21(25)24-12-10-23(11-13-24)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3/p+1.
What are the key properties of 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one?
3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one has a molecular weight of 379.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-4-ium-1-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 4059412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).