N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane

C30H41ClN4O — CID 142385556

IUPACN-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane
SMILESCC.COc1ccccc1C1CCN(CCNCC2=NC(C3(c4ccc(Cl)cc4)CCC3)=NC2)CC1
InChIInChI=1S/C28H35ClN4O.C2H6/c1-34-26-6-3-2-5-25(26)21-11-16-33(17-12-21)18-15-30-19-24-20-31-27(32-24)28(13-4-14-28)22-7-9-23(29)10-8-22;1-2/h2-3,5-10,21,30H,4,11-20H2,1H3;1-2H3
InChIKeyXAIIOWHIRLMLNF-UHFFFAOYSA-N
MW509.14 g/mol
LogP6.12
Rot. Bonds9

About N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane

N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane (PubChem CID 142385556) has the molecular formula C30H41ClN4O and a molecular weight of 509.14 g/mol. Its IUPAC name is N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane.

Molecular Properties

Compound NameN-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane
PubChem CID142385556
Molecular FormulaC30H41ClN4O
Molecular Weight509.14 g/mol
Exact Mass508.30
IUPAC NameN-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane
SMILESCC.COc1ccccc1C1CCN(CCNCC2=NC(C3(c4ccc(Cl)cc4)CCC3)=NC2)CC1
InChIInChI=1S/C28H35ClN4O.C2H6/c1-34-26-6-3-2-5-25(26)21-11-16-33(17-12-21)18-15-30-19-24-20-31-27(32-24)28(13-4-14-28)22-7-9-23(29)10-8-22;1-2/h2-3,5-10,21,30H,4,11-20H2,1H3;1-2H3
InChIKeyXAIIOWHIRLMLNF-UHFFFAOYSA-N
XLogP6.12
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.14
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyphenyl)-1-propylpiperidine
CID 71653734
2-[4-(2-chlorophenyl)piperidin-1-yl]-N-[[3-[1-(3,4-dimethylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 25071256
2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanamine
CID 23287971
2-(4-chlorophenyl)-4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 46083181
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CID 118513400
1-(4-chlorophenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 74227411
4-(2-methoxyphenyl)-1-(3-pyrazol-1-ylpropyl)piperidine
CID 91834526
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798
4-(2-methoxyphenyl)-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 68912988
4-(2-methoxyphenyl)-1-[2-(1-methyltriazol-4-yl)ethyl]azepane
CID 138056244
N-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-N-pyridin-2-yl-2-pyrrolidin-1-ylacetamide
CID 139834877

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane?
The IUPAC name of N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane (CID 142385556) is N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane.
What is the SMILES notation for N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane?
The canonical SMILES for N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane is CC.COc1ccccc1C1CCN(CCNCC2=NC(C3(c4ccc(Cl)cc4)CCC3)=NC2)CC1.
What is the InChIKey of N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane?
The InChIKey is XAIIOWHIRLMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O.C2H6/c1-34-26-6-3-2-5-25(26)21-11-16-33(17-12-21)18-15-30-19-24-20-31-27(32-24)28(13-4-14-28)22-7-9-23(29)10-8-22;1-2/h2-3,5-10,21,30H,4,11-20H2,1H3;1-2H3.
What are the key properties of N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane?
N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane has a molecular weight of 509.14 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(4-chlorophenyl)cyclobutyl]-4H-imidazol-5-yl]methyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]ethanamine;ethane is sourced from PubChem (CID 142385556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).