1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

C19H30N4 — CID 56889458

IUPAC1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC(C3CCN(C)CC3)CC2)cc1C#N
InChIInChI=1S/C19H30N4/c1-3-23-15-16(12-19(23)13-20)14-22-10-6-18(7-11-22)17-4-8-21(2)9-5-17/h12,15,17-18H,3-11,14H2,1-2H3
InChIKeyVAZXGKFOQJZVEB-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.93
Rot. Bonds4

About 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile

1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (PubChem CID 56889458) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
PubChem CID56889458
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
SMILESCCn1cc(CN2CCC(C3CCN(C)CC3)CC2)cc1C#N
InChIInChI=1S/C19H30N4/c1-3-23-15-16(12-19(23)13-20)14-22-10-6-18(7-11-22)17-4-8-21(2)9-5-17/h12,15,17-18H,3-11,14H2,1-2H3
InChIKeyVAZXGKFOQJZVEB-UHFFFAOYSA-N
XLogP2.93
TPSA35.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile (CID 56889458) is 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is CCn1cc(CN2CCC(C3CCN(C)CC3)CC2)cc1C#N.
What is the InChIKey of 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
The InChIKey is VAZXGKFOQJZVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4/c1-3-23-15-16(12-19(23)13-20)14-22-10-6-18(7-11-22)17-4-8-21(2)9-5-17/h12,15,17-18H,3-11,14H2,1-2H3.
What are the key properties of 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile?
1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile has a molecular weight of 314.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 56889458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).