3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile

C29H44N4OSi — CID 68970186

IUPAC3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
SMILESCC(CCN)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC1
InChIInChI=1S/C29H44N4OSi/c1-23(14-17-30)32-18-15-27(16-19-32)33(22-25-9-7-8-24(20-25)21-31)26-10-12-28(13-11-26)34-35(5,6)29(2,3)4/h7-13,20,23,27H,14-19,22,30H2,1-6H3
InChIKeyWJDPJWCMFDUCDN-UHFFFAOYSA-N
MW492.78 g/mol
LogP6.15
Rot. Bonds9

About 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile

3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile (PubChem CID 68970186) has the molecular formula C29H44N4OSi and a molecular weight of 492.78 g/mol. Its IUPAC name is 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
PubChem CID68970186
Molecular FormulaC29H44N4OSi
Molecular Weight492.78 g/mol
Exact Mass492.33
IUPAC Name3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile
SMILESCC(CCN)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC1
InChIInChI=1S/C29H44N4OSi/c1-23(14-17-30)32-18-15-27(16-19-32)33(22-25-9-7-8-24(20-25)21-31)26-10-12-28(13-11-26)34-35(5,6)29(2,3)4/h7-13,20,23,27H,14-19,22,30H2,1-6H3
InChIKeyWJDPJWCMFDUCDN-UHFFFAOYSA-N
XLogP6.15
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.78
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87639007
1-[(2R)-4-aminobutan-2-yl]-N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-N-[(4-methyl-3-pyridinyl)methyl]piperidin-4-amine
CID 68970307
4-[[1-(4-amino-4-oxobutan-2-yl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]-N,N-dimethylbenzamide
CID 68971770
[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87695294
3-[4-[N-[(3-cyanophenyl)methyl]-4-(piperazine-1-carbonyl)anilino]piperidin-1-yl]butanamide
CID 68969000
2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
CID 68974012
N-[3-[4-[(3-cyanophenyl)methyl-(2,3-dihydro-1H-isoindol-5-yl)amino]piperidin-1-yl]butyl]-2,6-dimethylbenzamide
CID 68970448
1-(4-aminobutan-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidin-4-amine
CID 68971360
4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
CID 68970752
[4-[(3-cyanophenyl)methyl-[1-[3-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butyl]piperidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 69104161
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062
N-[3-[4-[N-[(3-cyanophenyl)methyl]-4-ethanimidoylanilino]piperidin-1-yl]butyl]-1-hydroxy-2,4-dimethylpyridin-1-ium-3-carboxamide
CID 143065508

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile?
The IUPAC name of 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile (CID 68970186) is 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile?
The canonical SMILES for 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile is CC(CCN)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC1.
What is the InChIKey of 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile?
The InChIKey is WJDPJWCMFDUCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4OSi/c1-23(14-17-30)32-18-15-27(16-19-32)33(22-25-9-7-8-24(20-25)21-31)26-10-12-28(13-11-26)34-35(5,6)29(2,3)4/h7-13,20,23,27H,14-19,22,30H2,1-6H3.
What are the key properties of 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile?
3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile has a molecular weight of 492.78 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-4-[tert-butyl(dimethyl)silyl]oxyanilino]methyl]benzonitrile is sourced from PubChem (CID 68970186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).