N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium

C28H41CmN2- — CID 162439273

IUPACN-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium
SMILESCCC1CC(C)CCN1CCc1cc(CCNc2[c-]cccc2)cc(C(C)(C)C)c1.[Cm]
InChIInChI=1S/C28H41N2.Cm/c1-6-27-18-22(2)13-16-30(27)17-14-24-19-23(20-25(21-24)28(3,4)5)12-15-29-26-10-8-7-9-11-26;/h7-10,19-22,27,29H,6,12-18H2,1-5H3;/q-1;
InChIKeySXSDDQZABAMFQJ-UHFFFAOYSA-N
MW652.65 g/mol
LogP6.49
Rot. Bonds8

About N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium

N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium (PubChem CID 162439273) has the molecular formula C28H41CmN2- and a molecular weight of 652.65 g/mol. Its IUPAC name is N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium.

Molecular Properties

Compound NameN-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium
PubChem CID162439273
Molecular FormulaC28H41CmN2-
Molecular Weight652.65 g/mol
Exact Mass648.39
IUPAC NameN-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium
SMILESCCC1CC(C)CCN1CCc1cc(CCNc2[c-]cccc2)cc(C(C)(C)C)c1.[Cm]
InChIInChI=1S/C28H41N2.Cm/c1-6-27-18-22(2)13-16-30(27)17-14-24-19-23(20-25(21-24)28(3,4)5)12-15-29-26-10-8-7-9-11-26;/h7-10,19-22,27,29H,6,12-18H2,1-5H3;/q-1;
InChIKeySXSDDQZABAMFQJ-UHFFFAOYSA-N
XLogP6.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Diphenylmethylpiperidine
CID 160506
2-(1,2,5-Trimethyl-4-phenyl-piperidin-4-yl)-ethylamine
CID 16682051
N-(2,2-diphenylethyl)-1-propyl-piperidin-4-amine
CID 2846415
N-[1-(2,2-diphenylethyl)piperidin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 9952493
[(1-Methyl-4-piperidinyl)methyl][trans-2-phenylcyclopropyl]amine
CID 66571590
N-[(3-phenyl-1-adamantyl)methyl]piperidin-4-amine
CID 130269347
(2S)-2-butan-2-yl-1-[(1-phenylcyclopropyl)methyl]piperazine
CID 23641127
(2R)-2-butyl-1-[(1-phenylcyclopropyl)methyl]piperazine
CID 23641140
(2S)-2-benzyl-1-(4-cyclohexylbutyl)piperazine
CID 23641163
N-(3,3-diphenylpropyl)-1-ethyl-4-piperidinamine hydrochloride
CID 23912284
(2S)-2-(cyclohexylmethyl)-1-[(1-phenylcyclopropyl)methyl]piperazine
CID 44143127
N',N'-diethyl-N-[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]propane-1,3-diamine
CID 44388814

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium?
The IUPAC name of N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium (CID 162439273) is N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium.
What is the SMILES notation for N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium?
The canonical SMILES for N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium is CCC1CC(C)CCN1CCc1cc(CCNc2[c-]cccc2)cc(C(C)(C)C)c1.[Cm].
What is the InChIKey of N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium?
The InChIKey is SXSDDQZABAMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N2.Cm/c1-6-27-18-22(2)13-16-30(27)17-14-24-19-23(20-25(21-24)28(3,4)5)12-15-29-26-10-8-7-9-11-26;/h7-10,19-22,27,29H,6,12-18H2,1-5H3;/q-1;.
What are the key properties of N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium?
N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium has a molecular weight of 652.65 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-tert-butyl-5-[2-(2-ethyl-4-methylpiperidin-1-yl)ethyl]phenyl]ethyl]aniline;curium is sourced from PubChem (CID 162439273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).