1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine

C18H26N2O2 — CID 10225976

IUPAC1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
SMILESc1ccc(N2CCN(C[C@H]3COC4(CCCC4)O3)CC2)cc1
InChIInChI=1S/C18H26N2O2/c1-2-6-16(7-3-1)20-12-10-19(11-13-20)14-17-15-21-18(22-17)8-4-5-9-18/h1-3,6-7,17H,4-5,8-15H2/t17-/m0/s1
InChIKeyPAHFITBUFKCNRX-KRWDZBQOSA-N
MW302.42 g/mol
LogP2.49
Rot. Bonds3

About 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine

1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine (PubChem CID 10225976) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
PubChem CID10225976
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine
SMILESc1ccc(N2CCN(C[C@H]3COC4(CCCC4)O3)CC2)cc1
InChIInChI=1S/C18H26N2O2/c1-2-6-16(7-3-1)20-12-10-19(11-13-20)14-17-15-21-18(22-17)8-4-5-9-18/h1-3,6-7,17H,4-5,8-15H2/t17-/m0/s1
InChIKeyPAHFITBUFKCNRX-KRWDZBQOSA-N
XLogP2.49
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-phenylpiperazine
CID 92974402
1-(1,4-dioxaspiro[4.11]hexadecan-3-ylmethyl)piperidine
CID 2832845
1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine
CID 54470144
[1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)piperidin-4-yl]methanol
CID 62019901
1-benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine
CID 127027495
4-[4-[(4,4-dimethyloxetan-2-yl)methyl]piperazin-1-yl]aniline
CID 142395466
1-benzyl-4-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 127027491
[4-(1,4-dioxaspiro[4.5]decan-3-ylmethoxy)phenyl]-diphenylsulfanium
CID 140699184
5-[(4-phenylpiperazin-1-yl)methyl]-N,N-bis(trimethylsilyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 615256
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
3-[(4-phenylpiperazin-1-yl)methyl]oxan-4-amine
CID 103058461
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-phenylpropanamide
CID 7423508

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine (CID 10225976) is 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine is c1ccc(N2CCN(C[C@H]3COC4(CCCC4)O3)CC2)cc1.
What is the InChIKey of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine?
The InChIKey is PAHFITBUFKCNRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-6-16(7-3-1)20-12-10-19(11-13-20)14-17-15-21-18(22-17)8-4-5-9-18/h1-3,6-7,17H,4-5,8-15H2/t17-/m0/s1.
What are the key properties of 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine?
1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine has a molecular weight of 302.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 10225976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).