(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

C19H26ClN3O3 — CID 50976871

IUPAC(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C19H26ClN3O3/c1-22(2)17(24)16-4-3-13-23(16)18(25)19(9-11-21-12-10-19)26-15-7-5-14(20)6-8-15/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyNRLYLLSZQQOUFS-INIZCTEOSA-N
MW379.89 g/mol
LogP1.92
Rot. Bonds4

About (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 50976871) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID50976871
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1C(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C19H26ClN3O3/c1-22(2)17(24)16-4-3-13-23(16)18(25)19(9-11-21-12-10-19)26-15-7-5-14(20)6-8-15/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyNRLYLLSZQQOUFS-INIZCTEOSA-N
XLogP1.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 50976871) is (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1C(=O)C1(Oc2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is NRLYLLSZQQOUFS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-22(2)17(24)16-4-3-13-23(16)18(25)19(9-11-21-12-10-19)26-15-7-5-14(20)6-8-15/h5-8,16,21H,3-4,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50976871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).