2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide

C21H25BrN2O5 — CID 46477042

IUPAC2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)Oc2ccc(Br)cc2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C21H25BrN2O5/c1-14(29-17-8-6-16(22)7-9-17)21(26)23-12-15-5-10-18(19(11-15)27-4)28-13-20(25)24(2)3/h5-11,14H,12-13H2,1-4H3,(H,23,26)
InChIKeyYPRYMTANMQRSRT-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.01
Rot. Bonds9

About 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide

2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide (PubChem CID 46477042) has the molecular formula C21H25BrN2O5 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide
PubChem CID46477042
Molecular FormulaC21H25BrN2O5
Molecular Weight465.34 g/mol
Exact Mass464.09
IUPAC Name2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide
SMILESCOc1cc(CNC(=O)C(C)Oc2ccc(Br)cc2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C21H25BrN2O5/c1-14(29-17-8-6-16(22)7-9-17)21(26)23-12-15-5-10-18(19(11-15)27-4)28-13-20(25)24(2)3/h5-11,14H,12-13H2,1-4H3,(H,23,26)
InChIKeyYPRYMTANMQRSRT-UHFFFAOYSA-N
XLogP3.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-bromophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 95091668
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 26531500
N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 17070225
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenoxypropanamide
CID 132652449
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665567
(2S)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100665578
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 132655758
(2R)-2-(4-bromophenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 33278800
2-(4-bromophenoxy)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]propanamide
CID 55812284
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-iodophenoxy)propanamide
CID 25466275

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide (CID 46477042) is 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide is COc1cc(CNC(=O)C(C)Oc2ccc(Br)cc2)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide?
The InChIKey is YPRYMTANMQRSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5/c1-14(29-17-8-6-16(22)7-9-17)21(26)23-12-15-5-10-18(19(11-15)27-4)28-13-20(25)24(2)3/h5-11,14H,12-13H2,1-4H3,(H,23,26).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide?
2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide has a molecular weight of 465.34 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]propanamide is sourced from PubChem (CID 46477042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).