2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile

C25H35ClN2O2 — CID 176845596

IUPAC2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile
SMILESCC(C)C(=O)C1CCC(NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)CC1
InChIInChI=1S/C25H35ClN2O2/c1-15(2)21(29)16-7-10-18(11-8-16)28-22-24(3,4)23(25(22,5)6)30-19-12-9-17(14-27)20(26)13-19/h9,12-13,15-16,18,22-23,28H,7-8,10-11H2,1-6H3
InChIKeyIUWZYCWMQZRUEH-UHFFFAOYSA-N
MW431.02 g/mol
LogP5.77
Rot. Bonds6

About 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile

2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile (PubChem CID 176845596) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile
PubChem CID176845596
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile
SMILESCC(C)C(=O)C1CCC(NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)CC1
InChIInChI=1S/C25H35ClN2O2/c1-15(2)21(29)16-7-10-18(11-8-16)28-22-24(3,4)23(25(22,5)6)30-19-12-9-17(14-27)20(26)13-19/h9,12-13,15-16,18,22-23,28H,7-8,10-11H2,1-6H3
InChIKeyIUWZYCWMQZRUEH-UHFFFAOYSA-N
XLogP5.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile with MolForge

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Related Compounds

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-propan-2-yloxyphenyl)benzamide
CID 118881635
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-(4-formylpiperidin-1-yl)cyclobutane-1-carboxamide
CID 134414366
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 163531856
4-[3-[(4-aminopiperidin-1-yl)amino]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 163853273
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 56648414
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
CID 176982752
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899
4-[3-(azetidin-3-yl)propyl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134413851

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile (CID 176845596) is 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile is CC(C)C(=O)C1CCC(NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)CC1.
What is the InChIKey of 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile?
The InChIKey is IUWZYCWMQZRUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-15(2)21(29)16-7-10-18(11-8-16)28-22-24(3,4)23(25(22,5)6)30-19-12-9-17(14-27)20(26)13-19/h9,12-13,15-16,18,22-23,28H,7-8,10-11H2,1-6H3.
What are the key properties of 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile?
2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile has a molecular weight of 431.02 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2,2,4,4-tetramethyl-3-[[4-(2-methylpropanoyl)cyclohexyl]amino]cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 176845596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).