N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide

C29H37N3O3 — CID 170683290

IUPACN-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide
SMILESCOc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(C)CC4)cc3)C2(C)C)ccc1C#N
InChIInChI=1S/C29H37N3O3/c1-19-13-15-32(16-14-19)22-10-7-20(8-11-22)25(33)31-26-28(2,3)27(29(26,4)5)35-23-12-9-21(18-30)24(17-23)34-6/h7-12,17,19,26-27H,13-16H2,1-6H3,(H,31,33)
InChIKeyDFEXQSOARVIMJA-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.42
Rot. Bonds6

About N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide (PubChem CID 170683290) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide
PubChem CID170683290
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide
SMILESCOc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(C)CC4)cc3)C2(C)C)ccc1C#N
InChIInChI=1S/C29H37N3O3/c1-19-13-15-32(16-14-19)22-10-7-20(8-11-22)25(33)31-26-28(2,3)27(29(26,4)5)35-23-12-9-21(18-30)24(17-23)34-6/h7-12,17,19,26-27H,13-16H2,1-6H3,(H,31,33)
InChIKeyDFEXQSOARVIMJA-UHFFFAOYSA-N
XLogP5.42
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176984078
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3R,4R)-4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]benzamide
CID 176982883
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxypiperidin-1-yl]benzamide
CID 176983215
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 175838783
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(9-hydroxyspiro[5.5]undecan-3-yl)oxybenzamide
CID 176982866
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238
5-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyrimidine-2-carboxamide
CID 156533871
4-[4-[[1-[4-[[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,4-dioxocyclohexyl)-3-methoxybenzamide
CID 161451019
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)benzamide
CID 176982845
4-[4-(azetidin-3-yl)piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134414207
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide?
The IUPAC name of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide (CID 170683290) is N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide.
What is the SMILES notation for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide?
The canonical SMILES for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(C)CC4)cc3)C2(C)C)ccc1C#N.
What is the InChIKey of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide?
The InChIKey is DFEXQSOARVIMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-19-13-15-32(16-14-19)22-10-7-20(8-11-22)25(33)31-26-28(2,3)27(29(26,4)5)35-23-12-9-21(18-30)24(17-23)34-6/h7-12,17,19,26-27H,13-16H2,1-6H3,(H,31,33).
What are the key properties of N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide?
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide has a molecular weight of 475.63 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-methylpiperidin-1-yl)benzamide is sourced from PubChem (CID 170683290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).