N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide

C25H33N3O3 — CID 86899254

IUPACN-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCc1ccc(C2CCCN2C(=O)C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1C
InChIInChI=1S/C25H33N3O3/c1-18-8-9-20(17-19(18)2)23-7-5-15-28(23)25(30)24(29)26-21-10-12-22(13-11-21)31-16-6-14-27(3)4/h8-13,17,23H,5-7,14-16H2,1-4H3,(H,26,29)
InChIKeyDUYRPFLRKROBIU-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.94
Rot. Bonds7

About N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide

N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 86899254) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID86899254
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESCc1ccc(C2CCCN2C(=O)C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1C
InChIInChI=1S/C25H33N3O3/c1-18-8-9-20(17-19(18)2)23-7-5-15-28(23)25(30)24(29)26-21-10-12-22(13-11-21)31-16-6-14-27(3)4/h8-13,17,23H,5-7,14-16H2,1-4H3,(H,26,29)
InChIKeyDUYRPFLRKROBIU-UHFFFAOYSA-N
XLogP3.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 86899254) is N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide is Cc1ccc(C2CCCN2C(=O)C(=O)Nc2ccc(OCCCN(C)C)cc2)cc1C.
What is the InChIKey of N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is DUYRPFLRKROBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18-8-9-20(17-19(18)2)23-7-5-15-28(23)25(30)24(29)26-21-10-12-22(13-11-21)31-16-6-14-27(3)4/h8-13,17,23H,5-7,14-16H2,1-4H3,(H,26,29).
What are the key properties of N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 423.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propoxy]phenyl]-2-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 86899254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).