3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile

C19H27N3O — CID 174479049

IUPAC3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
SMILESCCN(C1CCCC(O)(c2cccc(C#N)c2)C1)N1CCCC1
InChIInChI=1S/C19H27N3O/c1-2-22(21-11-3-4-12-21)18-9-6-10-19(23,14-18)17-8-5-7-16(13-17)15-20/h5,7-8,13,18,23H,2-4,6,9-12,14H2,1H3
InChIKeyOMWCIHCSNDPLBW-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.02
Rot. Bonds4

About 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile

3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile (PubChem CID 174479049) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
PubChem CID174479049
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
SMILESCCN(C1CCCC(O)(c2cccc(C#N)c2)C1)N1CCCC1
InChIInChI=1S/C19H27N3O/c1-2-22(21-11-3-4-12-21)18-9-6-10-19(23,14-18)17-8-5-7-16(13-17)15-20/h5,7-8,13,18,23H,2-4,6,9-12,14H2,1H3
InChIKeyOMWCIHCSNDPLBW-UHFFFAOYSA-N
XLogP3.02
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
The IUPAC name of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile (CID 174479049) is 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile.
What is the SMILES notation for 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
The canonical SMILES for 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile is CCN(C1CCCC(O)(c2cccc(C#N)c2)C1)N1CCCC1.
What is the InChIKey of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
The InChIKey is OMWCIHCSNDPLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-2-22(21-11-3-4-12-21)18-9-6-10-19(23,14-18)17-8-5-7-16(13-17)15-20/h5,7-8,13,18,23H,2-4,6,9-12,14H2,1H3.
What are the key properties of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile has a molecular weight of 313.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile is sourced from PubChem (CID 174479049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).