(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one

C30H34N2O2 — CID 100716808

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
SMILESC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N2O2/c1-23(34-28-17-16-24-10-8-9-15-27(24)22-28)30(33)32-20-18-31(19-21-32)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-7,11-14,16-17,22-23,29H,8-10,15,18-21H2,1H3/t23-/m0/s1
InChIKeyFIDNHYVKSFUENW-QHCPKHFHSA-N
MW454.61 g/mol
LogP5.27
Rot. Bonds6

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one

(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one (PubChem CID 100716808) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
PubChem CID100716808
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
SMILESC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N2O2/c1-23(34-28-17-16-24-10-8-9-15-27(24)22-28)30(33)32-20-18-31(19-21-32)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-7,11-14,16-17,22-23,29H,8-10,15,18-21H2,1H3/t23-/m0/s1
InChIKeyFIDNHYVKSFUENW-QHCPKHFHSA-N
XLogP5.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133162137
(2S)-1-(4-benzylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100522778
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 35329051
1-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 61398636
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 4981432
(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551286
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(3-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 78767912
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374
(2S)-N-[(1S)-1-phenylpropyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100672901

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one (CID 100716808) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one is C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one?
The InChIKey is FIDNHYVKSFUENW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-23(34-28-17-16-24-10-8-9-15-27(24)22-28)30(33)32-20-18-31(19-21-32)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-7,11-14,16-17,22-23,29H,8-10,15,18-21H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one has a molecular weight of 454.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one is sourced from PubChem (CID 100716808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).