(4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone

C25H32N2O3 — CID 10454151

IUPAC(4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C25H32N2O3/c1-17-18(2)23-21(19(3)22(17)28)10-11-25(4,30-23)24(29)27-14-12-26(13-15-27)16-20-8-6-5-7-9-20/h5-9,28H,10-16H2,1-4H3
InChIKeyWEJRCMABQSYFIT-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.75
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone

(4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone (PubChem CID 10454151) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone
PubChem CID10454151
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name(4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C25H32N2O3/c1-17-18(2)23-21(19(3)22(17)28)10-11-25(4,30-23)24(29)27-14-12-26(13-15-27)16-20-8-6-5-7-9-20/h5-9,28H,10-16H2,1-4H3
InChIKeyWEJRCMABQSYFIT-UHFFFAOYSA-N
XLogP3.75
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone (CID 10454151) is (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N1CCN(Cc3ccccc3)CC1)O2.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone?
The InChIKey is WEJRCMABQSYFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-17-18(2)23-21(19(3)22(17)28)10-11-25(4,30-23)24(29)27-14-12-26(13-15-27)16-20-8-6-5-7-9-20/h5-9,28H,10-16H2,1-4H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone?
(4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone has a molecular weight of 408.54 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methanone is sourced from PubChem (CID 10454151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).