N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide

C25H24Cl2N2O2 — CID 11342100

IUPACN-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide
SMILESO=C(Cc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H24Cl2N2O2/c26-23-11-8-19(14-24(23)27)16-29-13-12-20(17-29)28-25(30)15-18-6-9-22(10-7-18)31-21-4-2-1-3-5-21/h1-11,14,20H,12-13,15-17H2,(H,28,30)
InChIKeyNWNGSBUSKJXPGS-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.72
Rot. Bonds7

About N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide (PubChem CID 11342100) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide
PubChem CID11342100
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide
SMILESO=C(Cc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H24Cl2N2O2/c26-23-11-8-19(14-24(23)27)16-29-13-12-20(17-29)28-25(30)15-18-6-9-22(10-7-18)31-21-4-2-1-3-5-21/h1-11,14,20H,12-13,15-17H2,(H,28,30)
InChIKeyNWNGSBUSKJXPGS-UHFFFAOYSA-N
XLogP5.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide (CID 11342100) is N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide is O=C(Cc1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide?
The InChIKey is NWNGSBUSKJXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c26-23-11-8-19(14-24(23)27)16-29-13-12-20(17-29)28-25(30)15-18-6-9-22(10-7-18)31-21-4-2-1-3-5-21/h1-11,14,20H,12-13,15-17H2,(H,28,30).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide?
N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide has a molecular weight of 455.39 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 11342100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).