4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile

C25H39N3 — CID 142021389

IUPAC4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile
SMILESCC(C)C(C)N1CCC(CN2CCC(CCCc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C25H39N3/c1-20(2)21(3)28-16-13-25(19-28)18-27-14-11-23(12-15-27)6-4-5-22-7-9-24(17-26)10-8-22/h7-10,20-21,23,25H,4-6,11-16,18-19H2,1-3H3
InChIKeyKULZNUFGNNQWPY-UHFFFAOYSA-N
MW381.61 g/mol
LogP4.96
Rot. Bonds8

About 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile

4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile (PubChem CID 142021389) has the molecular formula C25H39N3 and a molecular weight of 381.61 g/mol. Its IUPAC name is 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile
PubChem CID142021389
Molecular FormulaC25H39N3
Molecular Weight381.61 g/mol
Exact Mass381.31
IUPAC Name4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile
SMILESCC(C)C(C)N1CCC(CN2CCC(CCCc3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C25H39N3/c1-20(2)21(3)28-16-13-25(19-28)18-27-14-11-23(12-15-27)6-4-5-22-7-9-24(17-26)10-8-22/h7-10,20-21,23,25H,4-6,11-16,18-19H2,1-3H3
InChIKeyKULZNUFGNNQWPY-UHFFFAOYSA-N
XLogP4.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-2-(2-methylpropyl)hexanoic acid
CID 142033537
2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid
CID 163561576
4-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 55170195
benzene;2-cyclohexyl-2-[3-[[4-(4-phenylbutyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 142021326
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
4-(4-aminopentyl)benzonitrile
CID 83927457
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3-ethynyl-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 90890017
1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol
CID 159519574
4-(4-aminohexyl)benzonitrile
CID 83927455
1-[(2,4-dimethylcyclopentyl)methyl]-4-[3-(4-fluorophenyl)propyl]piperidine
CID 142033316
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile?
The IUPAC name of 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile (CID 142021389) is 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile.
What is the SMILES notation for 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile?
The canonical SMILES for 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile is CC(C)C(C)N1CCC(CN2CCC(CCCc3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile?
The InChIKey is KULZNUFGNNQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3/c1-20(2)21(3)28-16-13-25(19-28)18-27-14-11-23(12-15-27)6-4-5-22-7-9-24(17-26)10-8-22/h7-10,20-21,23,25H,4-6,11-16,18-19H2,1-3H3.
What are the key properties of 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile?
4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile has a molecular weight of 381.61 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[1-(3-methylbutan-2-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]propyl]benzonitrile is sourced from PubChem (CID 142021389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).