2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide

C25H33BrN2O4 — CID 132619996

IUPAC2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H33BrN2O4/c1-5-27-25(30)18(4)28(17-20-8-12-21(26)13-9-20)24(29)15-11-19-10-14-22(31-6-2)23(16-19)32-7-3/h8-10,12-14,16,18H,5-7,11,15,17H2,1-4H3,(H,27,30)
InChIKeyUQSGHXLJRXVDEB-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.73
Rot. Bonds12

About 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide

2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide (PubChem CID 132619996) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide
PubChem CID132619996
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Name2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C25H33BrN2O4/c1-5-27-25(30)18(4)28(17-20-8-12-21(26)13-9-20)24(29)15-11-19-10-14-22(31-6-2)23(16-19)32-7-3/h8-10,12-14,16,18H,5-7,11,15,17H2,1-4H3,(H,27,30)
InChIKeyUQSGHXLJRXVDEB-UHFFFAOYSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132672105
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132675430
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132681362
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133175200
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675428
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132624049
N-[(4-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 132616328
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide (CID 132619996) is 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide?
The InChIKey is UQSGHXLJRXVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-5-27-25(30)18(4)28(17-20-8-12-21(26)13-9-20)24(29)15-11-19-10-14-22(31-6-2)23(16-19)32-7-3/h8-10,12-14,16,18H,5-7,11,15,17H2,1-4H3,(H,27,30).
What are the key properties of 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide?
2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide has a molecular weight of 505.45 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132619996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).