1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine

C21H26N2O — CID 11338418

IUPAC1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine
SMILESc1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H26N2O/c1-2-6-18(7-3-1)15-22-10-12-23(13-11-22)16-19-14-20-8-4-5-9-21(20)24-17-19/h1-9,19H,10-17H2
InChIKeyQDCUYFUPXSPBMW-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.06
Rot. Bonds4

About 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine

1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine (PubChem CID 11338418) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine
PubChem CID11338418
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine
SMILESc1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIInChI=1S/C21H26N2O/c1-2-6-18(7-3-1)15-22-10-12-23(13-11-22)16-19-14-20-8-4-5-9-21(20)24-17-19/h1-9,19H,10-17H2
InChIKeyQDCUYFUPXSPBMW-UHFFFAOYSA-N
XLogP3.06
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine?
The IUPAC name of 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine (CID 11338418) is 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine?
The canonical SMILES for 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine is c1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine?
The InChIKey is QDCUYFUPXSPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-6-18(7-3-1)15-22-10-12-23(13-11-22)16-19-14-20-8-4-5-9-21(20)24-17-19/h1-9,19H,10-17H2.
What are the key properties of 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine?
1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine has a molecular weight of 322.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,4-dihydro-2H-chromen-3-ylmethyl)piperazine is sourced from PubChem (CID 11338418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).