2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C20H28N4O — CID 137334393

IUPAC2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCN1CCCC(C(=O)N2CCCN(Cc3ccccc3C#N)CC2)C1
InChIInChI=1S/C20H28N4O/c1-22-9-4-8-19(15-22)20(25)24-11-5-10-23(12-13-24)16-18-7-3-2-6-17(18)14-21/h2-3,6-7,19H,4-5,8-13,15-16H2,1H3
InChIKeyOKSSOILVTMHRMM-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.93
Rot. Bonds3

About 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 137334393) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID137334393
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCN1CCCC(C(=O)N2CCCN(Cc3ccccc3C#N)CC2)C1
InChIInChI=1S/C20H28N4O/c1-22-9-4-8-19(15-22)20(25)24-11-5-10-23(12-13-24)16-18-7-3-2-6-17(18)14-21/h2-3,6-7,19H,4-5,8-13,15-16H2,1H3
InChIKeyOKSSOILVTMHRMM-UHFFFAOYSA-N
XLogP1.93
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 137334393) is 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is CN1CCCC(C(=O)N2CCCN(Cc3ccccc3C#N)CC2)C1.
What is the InChIKey of 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is OKSSOILVTMHRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-22-9-4-8-19(15-22)20(25)24-11-5-10-23(12-13-24)16-18-7-3-2-6-17(18)14-21/h2-3,6-7,19H,4-5,8-13,15-16H2,1H3.
What are the key properties of 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 340.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137334393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).