4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile

C22H31N3O — CID 155384295

IUPAC4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile
SMILESCC(C)(C)C1CCN(C(=O)C2(Nc3ccc(C#N)cc3)CCCC2)CC1
InChIInChI=1S/C22H31N3O/c1-21(2,3)18-10-14-25(15-11-18)20(26)22(12-4-5-13-22)24-19-8-6-17(16-23)7-9-19/h6-9,18,24H,4-5,10-15H2,1-3H3
InChIKeyTWLDFZSIARPDQY-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.57
Rot. Bonds3

About 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile

4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile (PubChem CID 155384295) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile
PubChem CID155384295
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile
SMILESCC(C)(C)C1CCN(C(=O)C2(Nc3ccc(C#N)cc3)CCCC2)CC1
InChIInChI=1S/C22H31N3O/c1-21(2,3)18-10-14-25(15-11-18)20(26)22(12-4-5-13-22)24-19-8-6-17(16-23)7-9-19/h6-9,18,24H,4-5,10-15H2,1-3H3
InChIKeyTWLDFZSIARPDQY-UHFFFAOYSA-N
XLogP4.57
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]amino]benzonitrile
CID 155384378
1-(4-cyanoanilino)cyclopropane-1-carboxylic acid
CID 65451444
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
2-[1-(4-cyanoanilino)cyclopentyl]acetic acid
CID 64701364
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
(4-tert-butylpiperidin-1-yl)-(3-ethylpyrrolidin-3-yl)methanone
CID 63141988
2-[1-[(2R)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-3,3-dimethylbutanoic acid
CID 67717341
4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 62525674
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
2-(4-cyanoanilino)-N-(1-cyanocyclopentyl)acetamide
CID 26507758
(4-tert-butylpiperidin-1-yl)-[4-(ethylamino)phenyl]methanone
CID 62179529

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile?
The IUPAC name of 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile (CID 155384295) is 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile?
The canonical SMILES for 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile is CC(C)(C)C1CCN(C(=O)C2(Nc3ccc(C#N)cc3)CCCC2)CC1.
What is the InChIKey of 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile?
The InChIKey is TWLDFZSIARPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-21(2,3)18-10-14-25(15-11-18)20(26)22(12-4-5-13-22)24-19-8-6-17(16-23)7-9-19/h6-9,18,24H,4-5,10-15H2,1-3H3.
What are the key properties of 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile?
4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile has a molecular weight of 353.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-tert-butylpiperidine-1-carbonyl)cyclopentyl]amino]benzonitrile is sourced from PubChem (CID 155384295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).