1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride

C19H31Cl2N3 — CID 171284553

IUPAC1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc(N2CCCC2)ccc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C19H29N3.2ClH/c1-2-13-21(12-1)18-8-6-17(7-9-18)19(16-4-3-5-16)22-14-10-20-11-15-22;;/h6-9,16,19-20H,1-5,10-15H2;2*1H/t19-;;/m0../s1
InChIKeyLVKHWAXJUPQBRU-TXEPZDRESA-N
MW372.38 g/mol
LogP3.88
Rot. Bonds4

About 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride

1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride (PubChem CID 171284553) has the molecular formula C19H31Cl2N3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride
PubChem CID171284553
Molecular FormulaC19H31Cl2N3
Molecular Weight372.38 g/mol
Exact Mass371.19
IUPAC Name1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc(N2CCCC2)ccc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C19H29N3.2ClH/c1-2-13-21(12-1)18-8-6-17(7-9-18)19(16-4-3-5-16)22-14-10-20-11-15-22;;/h6-9,16,19-20H,1-5,10-15H2;2*1H/t19-;;/m0../s1
InChIKeyLVKHWAXJUPQBRU-TXEPZDRESA-N
XLogP3.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171285182
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171285185
1-[(R)-cyclobutyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176375
1-[(S)-cyclobutyl-[4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171178431
1-[(S)-(4-tert-butylphenyl)-cyclobutylmethyl]piperazine
CID 95488327
1-[(S)-(4-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171281574
1-[cyclobutyl-(4-methoxyphenyl)methyl]piperazine
CID 82301889
1-[(R)-cyclopropyl-(4-propan-2-ylphenyl)methyl]piperazine;dihydrochloride
CID 171286878
1-[(R)-cyclobutyl-(4-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287093
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzonitrile
CID 171285149
1-[(R)-cyclohexyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290876

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride (CID 171284553) is 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride is Cl.Cl.c1cc(N2CCCC2)ccc1[C@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride?
The InChIKey is LVKHWAXJUPQBRU-TXEPZDRESA-N. The full InChI is InChI=1S/C19H29N3.2ClH/c1-2-13-21(12-1)18-8-6-17(7-9-18)19(16-4-3-5-16)22-14-10-20-11-15-22;;/h6-9,16,19-20H,1-5,10-15H2;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride?
1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride has a molecular weight of 372.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(4-pyrrolidin-1-ylphenyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).