1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine

C20H24N2O2 — CID 92968617

IUPAC1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@@H]3COc4ccccc4C3)CC2)cc1
InChIInChI=1S/C20H24N2O2/c1-23-19-8-6-17(7-9-19)21-10-12-22(13-11-21)18-14-16-4-2-3-5-20(16)24-15-18/h2-9,18H,10-15H2,1H3/t18-/m0/s1
InChIKeyVMPHADROCGUHCO-SFHVURJKSA-N
MW324.42 g/mol
LogP2.82
Rot. Bonds3

About 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine

1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 92968617) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID92968617
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@@H]3COc4ccccc4C3)CC2)cc1
InChIInChI=1S/C20H24N2O2/c1-23-19-8-6-17(7-9-19)21-10-12-22(13-11-21)18-14-16-4-2-3-5-20(16)24-15-18/h2-9,18H,10-15H2,1H3/t18-/m0/s1
InChIKeyVMPHADROCGUHCO-SFHVURJKSA-N
XLogP2.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperazine
CID 92968612
3,4-dihydro-2H-chromen-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18093513
1-(3,4-dihydro-2H-chromen-3-yl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
CID 56859547
1-(3,4-dihydro-2H-chromen-3-yl)-3-methoxyazetidine
CID 163236275
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 15536179
15-(4-methoxyphenyl)-2,5,12,18-tetraoxa-15-azatricyclo[17.4.0.06,11]tricosa-1(23),6,8,10,19,21-hexaene
CID 101382430
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 10690393
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(5-methoxy-2,3-dihydro-1H-inden-2-yl)piperazine
CID 59144709
1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 30723452
1-(4-methoxyphenyl)-4-[(3R)-piperidin-3-yl]piperazine
CID 94678404

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine (CID 92968617) is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN([C@@H]3COc4ccccc4C3)CC2)cc1.
What is the InChIKey of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is VMPHADROCGUHCO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-23-19-8-6-17(7-9-19)21-10-12-22(13-11-21)18-14-16-4-2-3-5-20(16)24-15-18/h2-9,18H,10-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 324.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 92968617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).