1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride

C31H46ClN3O3 — CID 139906724

IUPAC1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(C(c1ccc(O)cc1)c1ccc(O)cc1)N1CCC(CNCCCCNCC2CCCCC2)CC1
InChIInChI=1S/C31H45N3O3.ClH/c35-28-12-8-26(9-13-28)30(27-10-14-29(36)15-11-27)31(37)34-20-16-25(17-21-34)23-33-19-5-4-18-32-22-24-6-2-1-3-7-24;/h8-15,24-25,30,32-33,35-36H,1-7,16-23H2;1H
InChIKeyZTKKJSUIRPFPAR-UHFFFAOYSA-N
MW544.18 g/mol
LogP5.43
Rot. Bonds12

About 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride

1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride (PubChem CID 139906724) has the molecular formula C31H46ClN3O3 and a molecular weight of 544.18 g/mol. Its IUPAC name is 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride
PubChem CID139906724
Molecular FormulaC31H46ClN3O3
Molecular Weight544.18 g/mol
Exact Mass543.32
IUPAC Name1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride
SMILESCl.O=C(C(c1ccc(O)cc1)c1ccc(O)cc1)N1CCC(CNCCCCNCC2CCCCC2)CC1
InChIInChI=1S/C31H45N3O3.ClH/c35-28-12-8-26(9-13-28)30(27-10-14-29(36)15-11-27)31(37)34-20-16-25(17-21-34)23-33-19-5-4-18-32-22-24-6-2-1-3-7-24;/h8-15,24-25,30,32-33,35-36H,1-7,16-23H2;1H
InChIKeyZTKKJSUIRPFPAR-UHFFFAOYSA-N
XLogP5.43
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.18
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride (CID 139906724) is 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride is Cl.O=C(C(c1ccc(O)cc1)c1ccc(O)cc1)N1CCC(CNCCCCNCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride?
The InChIKey is ZTKKJSUIRPFPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3.ClH/c35-28-12-8-26(9-13-28)30(27-10-14-29(36)15-11-27)31(37)34-20-16-25(17-21-34)23-33-19-5-4-18-32-22-24-6-2-1-3-7-24;/h8-15,24-25,30,32-33,35-36H,1-7,16-23H2;1H.
What are the key properties of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride?
1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride has a molecular weight of 544.18 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 139906724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).