1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide

C20H29ClN2O5 — CID 50808080

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(OC)c(N2C(=O)CCC2(C)C(=O)NCCCOC(C)C)cc1Cl
InChIInChI=1S/C20H29ClN2O5/c1-13(2)28-10-6-9-22-19(25)20(3)8-7-18(24)23(20)15-11-14(21)16(26-4)12-17(15)27-5/h11-13H,6-10H2,1-5H3,(H,22,25)
InChIKeySBDHAIHZPUAPIV-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.17
Rot. Bonds9

About 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide

1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide (PubChem CID 50808080) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide
PubChem CID50808080
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(OC)c(N2C(=O)CCC2(C)C(=O)NCCCOC(C)C)cc1Cl
InChIInChI=1S/C20H29ClN2O5/c1-13(2)28-10-6-9-22-19(25)20(3)8-7-18(24)23(20)15-11-14(21)16(26-4)12-17(15)27-5/h11-13H,6-10H2,1-5H3,(H,22,25)
InChIKeySBDHAIHZPUAPIV-UHFFFAOYSA-N
XLogP3.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide (CID 50808080) is 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide is COc1cc(OC)c(N2C(=O)CCC2(C)C(=O)NCCCOC(C)C)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is SBDHAIHZPUAPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-13(2)28-10-6-9-22-19(25)20(3)8-7-18(24)23(20)15-11-14(21)16(26-4)12-17(15)27-5/h11-13H,6-10H2,1-5H3,(H,22,25).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide?
1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 412.91 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 50808080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).