N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide

C21H25BrN2O4 — CID 4312988

IUPACN'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)NCc2cccc(Br)c2)cc1OC
InChIInChI=1S/C21H25BrN2O4/c1-27-18-7-6-15(13-19(18)28-2)10-11-23-20(25)8-9-21(26)24-14-16-4-3-5-17(22)12-16/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMWQRIDVTBGGJLO-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.22
Rot. Bonds10

About N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide

N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide (PubChem CID 4312988) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
PubChem CID4312988
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
SMILESCOc1ccc(CCNC(=O)CCC(=O)NCc2cccc(Br)c2)cc1OC
InChIInChI=1S/C21H25BrN2O4/c1-27-18-7-6-15(13-19(18)28-2)10-11-23-20(25)8-9-21(26)24-14-16-4-3-5-17(22)12-16/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMWQRIDVTBGGJLO-UHFFFAOYSA-N
XLogP3.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
2-(3-bromophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 99609358
3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 26775759
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108891449
3-(3,4-dimethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 38019787
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylanilino)propanamide
CID 109027750
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide (CID 4312988) is N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide is COc1ccc(CCNC(=O)CCC(=O)NCc2cccc(Br)c2)cc1OC.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
The InChIKey is MWQRIDVTBGGJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-27-18-7-6-15(13-19(18)28-2)10-11-23-20(25)8-9-21(26)24-14-16-4-3-5-17(22)12-16/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide?
N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide has a molecular weight of 449.35 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide is sourced from PubChem (CID 4312988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).