2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C25H32BrN3O2 — CID 60505775

IUPAC2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCCCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C(C)c1ccccc1Br
InChIInChI=1S/C25H32BrN3O2/c1-3-14-29(19(2)22-8-4-5-9-23(22)26)18-24(30)27-17-20-10-12-21(13-11-20)25(31)28-15-6-7-16-28/h4-5,8-13,19H,3,6-7,14-18H2,1-2H3,(H,27,30)
InChIKeyKQQOHBTWBKMIPB-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.77
Rot. Bonds9

About 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 60505775) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID60505775
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCCCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C(C)c1ccccc1Br
InChIInChI=1S/C25H32BrN3O2/c1-3-14-29(19(2)22-8-4-5-9-23(22)26)18-24(30)27-17-20-10-12-21(13-11-20)25(31)28-15-6-7-16-28/h4-5,8-13,19H,3,6-7,14-18H2,1-2H3,(H,27,30)
InChIKeyKQQOHBTWBKMIPB-UHFFFAOYSA-N
XLogP4.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-bromophenyl)ethyl-propylamino]-N-ethylacetamide
CID 60505772
ethyl (2R)-2-[[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]-propylamino]butanoate
CID 99795828
4-(acetamidomethyl)-N-[1-(2-bromophenyl)ethyl]-N-propylbenzamide
CID 55750869
2-[1-(2-bromophenyl)ethyl-propylamino]-N-(cyclopropylcarbamoyl)acetamide
CID 60505976
2-bromo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 46655948
2-[1-(2-bromophenyl)ethyl-propylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 60505919
2-[(4-chlorophenyl)methyl-methylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 38180894
2-(2-ethylanilino)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 29463689
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 56508597
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
3-amino-3-phenyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 119949149
3-[1-(2-bromophenyl)ethyl-propylamino]-N-(methylcarbamoyl)propanamide
CID 60505858

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 60505775) is 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is CCCN(CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1)C(C)c1ccccc1Br.
What is the InChIKey of 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is KQQOHBTWBKMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O2/c1-3-14-29(19(2)22-8-4-5-9-23(22)26)18-24(30)27-17-20-10-12-21(13-11-20)25(31)28-15-6-7-16-28/h4-5,8-13,19H,3,6-7,14-18H2,1-2H3,(H,27,30).
What are the key properties of 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 486.45 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 60505775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).