2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

C30H42ClN3O3 — CID 171081062

IUPAC2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESCC.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.NC(=O)c1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C15H18ClNO.C13H18N2O2.C2H6/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;14-13(17)11-1-3-12(4-2-11)15-7-5-10(9-16)6-8-15;1-2/h5-7,13H,9H2,1-4H3;1-4,10,16H,5-9H2,(H2,14,17);1-2H3
InChIKeyXMPNRKHVQDYQOI-UHFFFAOYSA-N
MW528.14 g/mol
LogP6.44
Rot. Bonds5

About 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (PubChem CID 171081062) has the molecular formula C30H42ClN3O3 and a molecular weight of 528.14 g/mol. Its IUPAC name is 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
PubChem CID171081062
Molecular FormulaC30H42ClN3O3
Molecular Weight528.14 g/mol
Exact Mass527.29
IUPAC Name2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESCC.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.NC(=O)c1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C15H18ClNO.C13H18N2O2.C2H6/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;14-13(17)11-1-3-12(4-2-11)15-7-5-10(9-16)6-8-15;1-2/h5-7,13H,9H2,1-4H3;1-4,10,16H,5-9H2,(H2,14,17);1-2H3
InChIKeyXMPNRKHVQDYQOI-UHFFFAOYSA-N
XLogP6.44
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
CID 163268180
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile
CID 166847323
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 169195425
2-ethoxy-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;4-propan-2-ylbenzamide
CID 176984118
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
CID 134414376
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 166847328
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
CID 160825593
6-[4-[[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-(2,6-dihydroxypiperidin-3-yl)carbamoyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 167431678

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The IUPAC name of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (CID 171081062) is 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is CC.CC1(C)CC(C)(C)C1Oc1ccc(C#N)c(Cl)c1.NC(=O)c1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The InChIKey is XMPNRKHVQDYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO.C13H18N2O2.C2H6/c1-14(2)9-15(3,4)13(14)18-11-6-5-10(8-17)12(16)7-11;14-13(17)11-1-3-12(4-2-11)15-7-5-10(9-16)6-8-15;1-2/h5-7,13H,9H2,1-4H3;1-4,10,16H,5-9H2,(H2,14,17);1-2H3.
What are the key properties of 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide has a molecular weight of 528.14 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 171081062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).