1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C21H24ClN3O2 — CID 87236221

IUPAC1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#CC1CCC(C#N)N1C(=O)CNC1(Oc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-8-9-18(14-23)25(17)20(26)15-24-21(12-4-3-5-13-21)27-19-10-6-16(22)7-11-19/h1,6-7,10-11,17-18,24H,3-5,8-9,12-13,15H2
InChIKeyGFFLHDOMINUYKQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 87236221) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID87236221
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#CC1CCC(C#N)N1C(=O)CNC1(Oc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C21H24ClN3O2/c1-2-17-8-9-18(14-23)25(17)20(26)15-24-21(12-4-3-5-13-21)27-19-10-6-16(22)7-11-19/h1,6-7,10-11,17-18,24H,3-5,8-9,12-13,15H2
InChIKeyGFFLHDOMINUYKQ-UHFFFAOYSA-N
XLogP3.49
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 87236221) is 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#CC1CCC(C#N)N1C(=O)CNC1(Oc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is GFFLHDOMINUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-17-8-9-18(14-23)25(17)20(26)15-24-21(12-4-3-5-13-21)27-19-10-6-16(22)7-11-19/h1,6-7,10-11,17-18,24H,3-5,8-9,12-13,15H2.
What are the key properties of 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 87236221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).