1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine

C22H36N2O — CID 70304180

IUPAC1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine
SMILESCCCCOCC[C@H]1C[C@@H](CN2CCN(c3ccccc3)CC2)[C@H]1C
InChIInChI=1S/C22H36N2O/c1-3-4-15-25-16-10-20-17-21(19(20)2)18-23-11-13-24(14-12-23)22-8-6-5-7-9-22/h5-9,19-21H,3-4,10-18H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyWBKIVTGPZGPPIP-ACRUOGEOSA-N
MW344.54 g/mol
LogP4.29
Rot. Bonds9

About 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine

1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine (PubChem CID 70304180) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine
PubChem CID70304180
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine
SMILESCCCCOCC[C@H]1C[C@@H](CN2CCN(c3ccccc3)CC2)[C@H]1C
InChIInChI=1S/C22H36N2O/c1-3-4-15-25-16-10-20-17-21(19(20)2)18-23-11-13-24(14-12-23)22-8-6-5-7-9-22/h5-9,19-21H,3-4,10-18H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyWBKIVTGPZGPPIP-ACRUOGEOSA-N
XLogP4.29
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-buta-1,3-dien-2-yl-4-fluoro-N-[1-(oxan-4-yl)propyl]aniline
CID 163656774
2-[4-[2-fluoro-4-(3-methoxypropyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 58658832
ethane;ethene;1-methyl-4-[4-[(E)-7-(trifluoromethoxy)hept-2-en-3-yl]phenyl]piperazine
CID 144423909
1-phenyl-4-(3-(2,6,6-trimethyltetrahydro-2H-pyran-2-yl)prop-2-yn-1-yl)piperazine
CID 16422869
4-(aminomethyl)-N,2-diethyl-N-(3-fluorophenyl)-2-methyloxan-4-amine
CID 64108042
4-(aminomethyl)-2-ethyl-N-(2-fluorophenyl)-N,2-dimethyloxan-4-amine
CID 64108048
4-(aminomethyl)-2-ethyl-N-(3-fluorophenyl)-N,2-dimethyloxan-4-amine
CID 64108460
4-(aminomethyl)-N,2-diethyl-N-(2-fluorophenyl)-2-methyloxan-4-amine
CID 64108872
4-(aminomethyl)-N,2-diethyl-N-(4-fluorophenyl)-2-methyloxan-4-amine
CID 64109276
4-(aminomethyl)-2-ethyl-N-(4-fluorophenyl)-N,2-dimethyloxan-4-amine
CID 64110063
1-methyl-4-[4-[(E)-7-(trifluoromethoxy)hept-2-en-3-yl]phenyl]piperazine
CID 144423910
1-(4,4a,5,6,7,8-Hexahydrochromen-8a-yl)-4-phenylpiperazine
CID 419656

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine (CID 70304180) is 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine is CCCCOCC[C@H]1C[C@@H](CN2CCN(c3ccccc3)CC2)[C@H]1C.
What is the InChIKey of 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine?
The InChIKey is WBKIVTGPZGPPIP-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H36N2O/c1-3-4-15-25-16-10-20-17-21(19(20)2)18-23-11-13-24(14-12-23)22-8-6-5-7-9-22/h5-9,19-21H,3-4,10-18H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine?
1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine has a molecular weight of 344.54 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,3R)-3-(2-butoxyethyl)-2-methylcyclobutyl]methyl]-4-phenylpiperazine is sourced from PubChem (CID 70304180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).