1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile

C17H28N4 — CID 115573354

IUPAC1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCCCN2CCC(C)CC2)cc(C#N)n1C
InChIInChI=1S/C17H28N4/c1-14-5-9-21(10-6-14)8-4-7-19-13-16-11-17(12-18)20(3)15(16)2/h11,14,19H,4-10,13H2,1-3H3
InChIKeySQHRCNFQZYVHGN-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.42
Rot. Bonds6

About 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 115573354) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
PubChem CID115573354
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCCCN2CCC(C)CC2)cc(C#N)n1C
InChIInChI=1S/C17H28N4/c1-14-5-9-21(10-6-14)8-4-7-19-13-16-11-17(12-18)20(3)15(16)2/h11,14,19H,4-10,13H2,1-3H3
InChIKeySQHRCNFQZYVHGN-UHFFFAOYSA-N
XLogP2.42
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.42
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

4-[(6-hydroxyhexylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103924161
4-[(cyclopropylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581351
4-[(cyclopentylmethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115581124
1,5-dimethyl-4-[[2-(oxolan-2-yl)ethylamino]methyl]pyrrole-2-carbonitrile
CID 113222755
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103649117
1,3-dimethyl-5-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrimidine-2,4-dione
CID 119126550
1,5-dimethyl-4-[[(3-oxo-3-piperidin-1-ylpropyl)amino]methyl]pyrrole-2-carbonitrile
CID 115584427
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679783
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
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile
CID 95780706

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile (CID 115573354) is 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile is Cc1c(CNCCCN2CCC(C)CC2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is SQHRCNFQZYVHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-14-5-9-21(10-6-14)8-4-7-19-13-16-11-17(12-18)20(3)15(16)2/h11,14,19H,4-10,13H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 288.44 g/mol, XLogP of 2.42, 6 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-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 115573354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).