1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile

C16H24N4O — CID 115584427

IUPAC1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCCC(=O)N2CCCCC2)cc(C#N)n1C
InChIInChI=1S/C16H24N4O/c1-13-14(10-15(11-17)19(13)2)12-18-7-6-16(21)20-8-4-3-5-9-20/h10,18H,3-9,12H2,1-2H3
InChIKeyIBINZNIGEIQOTB-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.70
Rot. Bonds5

About 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile (PubChem CID 115584427) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
PubChem CID115584427
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCCC(=O)N2CCCCC2)cc(C#N)n1C
InChIInChI=1S/C16H24N4O/c1-13-14(10-15(11-17)19(13)2)12-18-7-6-16(21)20-8-4-3-5-9-20/h10,18H,3-9,12H2,1-2H3
InChIKeyIBINZNIGEIQOTB-UHFFFAOYSA-N
XLogP1.70
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 111114446
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
1,5-dimethyl-4-[(2-prop-2-ynylsulfanylethylamino)methyl]pyrrole-2-carbonitrile
CID 113240156
1,5-dimethyl-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584550
3-[(5-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 102881036
3-[(2-hydroxy-3-methylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 115904834
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115644918
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354
1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867
2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-N-ethyl-N-methylacetamide
CID 104923511
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile (CID 115584427) is 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile is Cc1c(CNCCC(=O)N2CCCCC2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is IBINZNIGEIQOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-13-14(10-15(11-17)19(13)2)12-18-7-6-16(21)20-8-4-3-5-9-20/h10,18H,3-9,12H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 288.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115584427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).