1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine

C46H75N5O — CID 134583060

IUPAC1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine
SMILESCC(C)(C)c1ccc(OCCN2CC(C3CCN(C(C)(C)CCC(C)(C)c4ccc(N5CCN(CC6CN(C(C)(C)C)C6)CC5)cc4)CC3)C2)cc1
InChIInChI=1S/C46H75N5O/c1-43(2,3)39-13-17-42(18-14-39)52-30-29-48-34-38(35-48)37-19-23-50(24-20-37)46(9,10)22-21-45(7,8)40-11-15-41(16-12-40)49-27-25-47(26-28-49)31-36-32-51(33-36)44(4,5)6/h11-18,36-38H,19-35H2,1-10H3
InChIKeyUKDXRTXJSJWCTR-UHFFFAOYSA-N
MW714.14 g/mol
LogP8.40
Rot. Bonds13

About 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine

1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine (PubChem CID 134583060) has the molecular formula C46H75N5O and a molecular weight of 714.14 g/mol. Its IUPAC name is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine.

Molecular Properties

Compound Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine
PubChem CID134583060
Molecular FormulaC46H75N5O
Molecular Weight714.14 g/mol
Exact Mass713.60
IUPAC Name1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine
SMILESCC(C)(C)c1ccc(OCCN2CC(C3CCN(C(C)(C)CCC(C)(C)c4ccc(N5CCN(CC6CN(C(C)(C)C)C6)CC5)cc4)CC3)C2)cc1
InChIInChI=1S/C46H75N5O/c1-43(2,3)39-13-17-42(18-14-39)52-30-29-48-34-38(35-48)37-19-23-50(24-20-37)46(9,10)22-21-45(7,8)40-11-15-41(16-12-40)49-27-25-47(26-28-49)31-36-32-51(33-36)44(4,5)6/h11-18,36-38H,19-35H2,1-10H3
InChIKeyUKDXRTXJSJWCTR-UHFFFAOYSA-N
XLogP8.40
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.14
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
The IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine (CID 134583060) is 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine.
What is the SMILES notation for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
The canonical SMILES for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine is CC(C)(C)c1ccc(OCCN2CC(C3CCN(C(C)(C)CCC(C)(C)c4ccc(N5CCN(CC6CN(C(C)(C)C)C6)CC5)cc4)CC3)C2)cc1.
What is the InChIKey of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
The InChIKey is UKDXRTXJSJWCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75N5O/c1-43(2,3)39-13-17-42(18-14-39)52-30-29-48-34-38(35-48)37-19-23-50(24-20-37)46(9,10)22-21-45(7,8)40-11-15-41(16-12-40)49-27-25-47(26-28-49)31-36-32-51(33-36)44(4,5)6/h11-18,36-38H,19-35H2,1-10H3.
What are the key properties of 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine?
1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine has a molecular weight of 714.14 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylazetidin-3-yl)methyl]-4-[4-[5-[4-[1-[2-(4-tert-butylphenoxy)ethyl]azetidin-3-yl]piperidin-1-yl]-2,5-dimethylhexan-2-yl]phenyl]piperazine is sourced from PubChem (CID 134583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).