N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

C20H24BrN3O — CID 162651329

IUPACN-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H24BrN3O/c1-24(2)17-9-3-14(4-10-17)11-20(25)23-19-13-22-12-18(19)15-5-7-16(21)8-6-15/h3-10,18-19,22H,11-13H2,1-2H3,(H,23,25)/t18-,19+/m0/s1
InChIKeyKRMAKJQFHSWKDQ-RBUKOAKNSA-N
MW402.34 g/mol
LogP2.93
Rot. Bonds5

About N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 162651329) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID162651329
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC NameN-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H24BrN3O/c1-24(2)17-9-3-14(4-10-17)11-20(25)23-19-13-22-12-18(19)15-5-7-16(21)8-6-15/h3-10,18-19,22H,11-13H2,1-2H3,(H,23,25)/t18-,19+/m0/s1
InChIKeyKRMAKJQFHSWKDQ-RBUKOAKNSA-N
XLogP2.93
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 162651329) is N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)N[C@@H]2CNC[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is KRMAKJQFHSWKDQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-24(2)17-9-3-14(4-10-17)11-20(25)23-19-13-22-12-18(19)15-5-7-16(21)8-6-15/h3-10,18-19,22H,11-13H2,1-2H3,(H,23,25)/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 402.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-bromophenyl)pyrrolidin-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 162651329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).