1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C17H19Cl2N3O2 — CID 18454667

IUPAC1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C1CCC(COc2c(Cl)cccc2Cl)N1
InChIInChI=1S/C17H19Cl2N3O2/c18-13-4-1-5-14(19)16(13)24-10-11-6-7-15(21-11)17(23)22-8-2-3-12(22)9-20/h1,4-5,11-12,15,21H,2-3,6-8,10H2
InChIKeyXMDHUNKPLPZILX-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.01
Rot. Bonds4

About 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 18454667) has the molecular formula C17H19Cl2N3O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID18454667
Molecular FormulaC17H19Cl2N3O2
Molecular Weight368.26 g/mol
Exact Mass367.09
IUPAC Name1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)C1CCC(COc2c(Cl)cccc2Cl)N1
InChIInChI=1S/C17H19Cl2N3O2/c18-13-4-1-5-14(19)16(13)24-10-11-6-7-15(21-11)17(23)22-8-2-3-12(22)9-20/h1,4-5,11-12,15,21H,2-3,6-8,10H2
InChIKeyXMDHUNKPLPZILX-UHFFFAOYSA-N
XLogP3.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 18454667) is 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)C1CCC(COc2c(Cl)cccc2Cl)N1.
What is the InChIKey of 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is XMDHUNKPLPZILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2/c18-13-4-1-5-14(19)16(13)24-10-11-6-7-15(21-11)17(23)22-8-2-3-12(22)9-20/h1,4-5,11-12,15,21H,2-3,6-8,10H2.
What are the key properties of 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 368.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 18454667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).