4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile

C18H28N4O — CID 167771101

IUPAC4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile
SMILESCc1nccn1CC1CCCN1CCCC1(C#N)CCOCC1
InChIInChI=1S/C18H28N4O/c1-16-20-8-11-22(16)14-17-4-2-9-21(17)10-3-5-18(15-19)6-12-23-13-7-18/h8,11,17H,2-7,9-10,12-14H2,1H3
InChIKeyBWOWVBMZXJPQMX-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.76
Rot. Bonds6

About 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile

4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile (PubChem CID 167771101) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile
PubChem CID167771101
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile
SMILESCc1nccn1CC1CCCN1CCCC1(C#N)CCOCC1
InChIInChI=1S/C18H28N4O/c1-16-20-8-11-22(16)14-17-4-2-9-21(17)10-3-5-18(15-19)6-12-23-13-7-18/h8,11,17H,2-7,9-10,12-14H2,1H3
InChIKeyBWOWVBMZXJPQMX-UHFFFAOYSA-N
XLogP2.76
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile (CID 167771101) is 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile is Cc1nccn1CC1CCCN1CCCC1(C#N)CCOCC1.
What is the InChIKey of 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile?
The InChIKey is BWOWVBMZXJPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-16-20-8-11-22(16)14-17-4-2-9-21(17)10-3-5-18(15-19)6-12-23-13-7-18/h8,11,17H,2-7,9-10,12-14H2,1H3.
What are the key properties of 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile?
4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile has a molecular weight of 316.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]propyl]oxane-4-carbonitrile is sourced from PubChem (CID 167771101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).