2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

C21H25BrN2O2 — CID 55853527

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCC2CCN(c3ccccc3)C2)c(Br)c1
InChIInChI=1S/C21H25BrN2O2/c1-15-8-9-20(19(22)12-15)26-16(2)21(25)23-13-17-10-11-24(14-17)18-6-4-3-5-7-18/h3-9,12,16-17H,10-11,13-14H2,1-2H3,(H,23,25)
InChIKeyAJCVVHCDWWDMAC-UHFFFAOYSA-N
MW417.35 g/mol
LogP4.17
Rot. Bonds6

About 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 55853527) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
PubChem CID55853527
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESCc1ccc(OC(C)C(=O)NCC2CCN(c3ccccc3)C2)c(Br)c1
InChIInChI=1S/C21H25BrN2O2/c1-15-8-9-20(19(22)12-15)26-16(2)21(25)23-13-17-10-11-24(14-17)18-6-4-3-5-7-18/h3-9,12,16-17H,10-11,13-14H2,1-2H3,(H,23,25)
InChIKeyAJCVVHCDWWDMAC-UHFFFAOYSA-N
XLogP4.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-(2-bromo-4-methylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510639
2-(2-bromo-4-methylphenoxy)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propanamide
CID 55846730
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
2-(2,5-dichlorophenyl)sulfanyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 55853656
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648
5-bromo-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
CID 47055377
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (CID 55853527) is 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is Cc1ccc(OC(C)C(=O)NCC2CCN(c3ccccc3)C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The InChIKey is AJCVVHCDWWDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-15-8-9-20(19(22)12-15)26-16(2)21(25)23-13-17-10-11-24(14-17)18-6-4-3-5-7-18/h3-9,12,16-17H,10-11,13-14H2,1-2H3,(H,23,25).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 417.35 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 55853527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).