3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile

C18H26N4 — CID 24736594

IUPAC3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(N3CCCNCC3)CC2)c1
InChIInChI=1S/C18H26N4/c19-14-16-3-1-4-17(13-16)15-21-10-5-18(6-11-21)22-9-2-7-20-8-12-22/h1,3-4,13,18,20H,2,5-12,15H2
InChIKeyOFFCZMTWVZYGFL-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.82
Rot. Bonds3

About 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile

3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 24736594) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID24736594
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(N3CCCNCC3)CC2)c1
InChIInChI=1S/C18H26N4/c19-14-16-3-1-4-17(13-16)15-21-10-5-18(6-11-21)22-9-2-7-20-8-12-22/h1,3-4,13,18,20H,2,5-12,15H2
InChIKeyOFFCZMTWVZYGFL-UHFFFAOYSA-N
XLogP1.82
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736441
3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736439
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
2-[3-(1,4-diazepan-1-ylmethyl)phenyl]acetonitrile
CID 82135654
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile
CID 94778714
3-[[4-[(3R)-1-(oxan-4-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]methyl]benzonitrile
CID 97344069
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile (CID 24736594) is 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(N3CCCNCC3)CC2)c1.
What is the InChIKey of 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is OFFCZMTWVZYGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c19-14-16-3-1-4-17(13-16)15-21-10-5-18(6-11-21)22-9-2-7-20-8-12-22/h1,3-4,13,18,20H,2,5-12,15H2.
What are the key properties of 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 298.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24736594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).