4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile

C17H19N3 — CID 141123401

IUPAC4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C17H19N3/c18-12-15-4-6-17(7-5-15)20-11-8-16(14-20)13-19-9-2-1-3-10-19/h4-8,11,14H,1-3,9-10,13H2
InChIKeyBCSWXGCYGKCUIP-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.33
Rot. Bonds3

About 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile

4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile (PubChem CID 141123401) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile
PubChem CID141123401
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2ccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C17H19N3/c18-12-15-4-6-17(7-5-15)20-11-8-16(14-20)13-19-9-2-1-3-10-19/h4-8,11,14H,1-3,9-10,13H2
InChIKeyBCSWXGCYGKCUIP-UHFFFAOYSA-N
XLogP3.33
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
CID 4029389
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
CID 134912505
1-phenyl-4-[(1-phenylpyrrol-3-yl)methyl]piperazine
CID 10567507
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]benzoic acid
CID 69332255
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
1-[(4-imidazol-1-ylphenyl)methyl]azocane
CID 167953311
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219

Frequently Asked Questions

What is the IUPAC name of 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile (CID 141123401) is 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile is N#Cc1ccc(-n2ccc(CN3CCCCC3)c2)cc1.
What is the InChIKey of 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile?
The InChIKey is BCSWXGCYGKCUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c18-12-15-4-6-17(7-5-15)20-11-8-16(14-20)13-19-9-2-1-3-10-19/h4-8,11,14H,1-3,9-10,13H2.
What are the key properties of 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile?
4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 141123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).