N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide

C23H33N3O — CID 54258146

IUPACN-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)C1CCN(C2CCC(C#N)(c3cccc(C)c3)CC2)C1
InChIInChI=1S/C23H33N3O/c1-17-6-5-7-19(14-17)23(16-24)11-8-21(9-12-23)26-13-10-20(15-26)22(3,4)25-18(2)27/h5-7,14,20-21H,8-13,15H2,1-4H3,(H,25,27)
InChIKeyRBNJUCKMLVRFED-UHFFFAOYSA-N
MW367.54 g/mol
LogP3.94
Rot. Bonds4

About N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide

N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide (PubChem CID 54258146) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide
PubChem CID54258146
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC NameN-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)C1CCN(C2CCC(C#N)(c3cccc(C)c3)CC2)C1
InChIInChI=1S/C23H33N3O/c1-17-6-5-7-19(14-17)23(16-24)11-8-21(9-12-23)26-13-10-20(15-26)22(3,4)25-18(2)27/h5-7,14,20-21H,8-13,15H2,1-4H3,(H,25,27)
InChIKeyRBNJUCKMLVRFED-UHFFFAOYSA-N
XLogP3.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide with MolForge

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Related Compounds

4-[3-(2-bromopropan-2-yl)pyrrolidin-1-yl]-1-phenylcyclohexane-1-carbonitrile
CID 20668538
4-hydroxy-1-(3-methylphenyl)cyclohexane-1-carbonitrile
CID 21433542
[(3S)-1-[4-(3-chlorophenyl)-4-cyanocyclohexyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 166720977
ethyl N-[(3R)-1-(4-cyano-4-phenylcyclohexyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 134431831
4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
CID 166721066
1-(3-methoxyphenyl)-4-piperidin-1-ylcyclohexane-1-carbonitrile
CID 23133805
4-[4-cyano-4-(3-fluorophenyl)cyclohexyl]-1,4-diazepane-1-carboxylic acid
CID 166720996
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
1-(3-methoxyphenyl)-4-morpholin-4-ylcyclohexane-1-carbonitrile
CID 23133668
methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate
CID 54723115
4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
CID 69453939

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide (CID 54258146) is N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)C1CCN(C2CCC(C#N)(c3cccc(C)c3)CC2)C1.
What is the InChIKey of N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide?
The InChIKey is RBNJUCKMLVRFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-17-6-5-7-19(14-17)23(16-24)11-8-21(9-12-23)26-13-10-20(15-26)22(3,4)25-18(2)27/h5-7,14,20-21H,8-13,15H2,1-4H3,(H,25,27).
What are the key properties of N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide?
N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide has a molecular weight of 367.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-cyano-4-(3-methylphenyl)cyclohexyl]pyrrolidin-3-yl]propan-2-yl]acetamide is sourced from PubChem (CID 54258146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).