4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride

C56H96ClN5O2 — CID 142758743

IUPAC4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride
SMILESCCCCN1CCN(c2cc(OCCC(CCOc3ccc(C4CCC(C(C)(C)C)CC4)c(N4CCN(CCCC)CC4)c3)CNCC)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C56H95N5O2.ClH/c1-10-13-29-58-31-35-60(36-32-58)53-41-49(23-25-51(53)45-15-19-47(20-16-45)55(4,5)6)62-39-27-44(43-57-12-3)28-40-63-50-24-26-52(46-17-21-48(22-18-46)56(7,8)9)54(42-50)61-37-33-59(34-38-61)30-14-11-2;/h23-26,41-42,44-48,57H,10-22,27-40,43H2,1-9H3;1H
InChIKeyHNTCRTDUQYNNBK-UHFFFAOYSA-N
MW906.87 g/mol
LogP13.06
Rot. Bonds21

About 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride

4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride (PubChem CID 142758743) has the molecular formula C56H96ClN5O2 and a molecular weight of 906.87 g/mol. Its IUPAC name is 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride
PubChem CID142758743
Molecular FormulaC56H96ClN5O2
Molecular Weight906.87 g/mol
Exact Mass905.73
IUPAC Name4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride
SMILESCCCCN1CCN(c2cc(OCCC(CCOc3ccc(C4CCC(C(C)(C)C)CC4)c(N4CCN(CCCC)CC4)c3)CNCC)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C56H95N5O2.ClH/c1-10-13-29-58-31-35-60(36-32-58)53-41-49(23-25-51(53)45-15-19-47(20-16-45)55(4,5)6)62-39-27-44(43-57-12-3)28-40-63-50-24-26-52(46-17-21-48(22-18-46)56(7,8)9)54(42-50)61-37-33-59(34-38-61)30-14-11-2;/h23-26,41-42,44-48,57H,10-22,27-40,43H2,1-9H3;1H
InChIKeyHNTCRTDUQYNNBK-UHFFFAOYSA-N
XLogP13.06
TPSA43.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.87
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride with MolForge

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Related Compounds

2(1H)-Quinolinone, 4-phenyl-7-(3-(4-phenyl-1-piperidinyl)propoxy)-, monohydrochloride
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CID 145969587
US9908897, Example 29
CID 118960535
3-methoxy-N-[2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]aniline
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1-benzyl-N-[4-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]butyl]piperidin-4-amine
CID 168270067
1-benzyl-N-[3-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]propyl]piperidin-4-amine
CID 168271939
N-benzyl-3-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]propan-1-amine
CID 168279073
N-benzyl-6-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]hexan-1-amine
CID 168280185
1-benzyl-N-[2-[4-(2-methyl-3-phenylmethoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-amine
CID 168297376
3-phenoxy-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]aniline
CID 172438828
3-ethoxy-9-(1-methylpiperidin-4-ylidene)-10H-acridine
CID 10215127
1-[3-Fluoro-5-[(4-methoxyphenyl)methoxy]phenyl]piperazine
CID 18545232

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride (CID 142758743) is 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride is CCCCN1CCN(c2cc(OCCC(CCOc3ccc(C4CCC(C(C)(C)C)CC4)c(N4CCN(CCCC)CC4)c3)CNCC)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride?
The InChIKey is HNTCRTDUQYNNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H95N5O2.ClH/c1-10-13-29-58-31-35-60(36-32-58)53-41-49(23-25-51(53)45-15-19-47(20-16-45)55(4,5)6)62-39-27-44(43-57-12-3)28-40-63-50-24-26-52(46-17-21-48(22-18-46)56(7,8)9)54(42-50)61-37-33-59(34-38-61)30-14-11-2;/h23-26,41-42,44-48,57H,10-22,27-40,43H2,1-9H3;1H.
What are the key properties of 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride?
4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride has a molecular weight of 906.87 g/mol, XLogP of 13.06, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]-2-[2-[4-(4-tert-butylcyclohexyl)-3-(4-butylpiperazin-1-yl)phenoxy]ethyl]-N-ethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 142758743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).