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

C29H39BrN2O4 — CID 133175200

IUPAC2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C29H39BrN2O4/c1-4-35-26-16-14-22(19-27(26)36-5-2)15-17-28(33)32(20-23-10-9-11-24(30)18-23)21(3)29(34)31-25-12-7-6-8-13-25/h9-11,14,16,18-19,21,25H,4-8,12-13,15,17,20H2,1-3H3,(H,31,34)
InChIKeyFSWAPUOYRLSAHE-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.05
Rot. Bonds12

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

2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175200) has the molecular formula C29H39BrN2O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
PubChem CID133175200
Molecular FormulaC29H39BrN2O4
Molecular Weight559.55 g/mol
Exact Mass558.21
IUPAC Name2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)cc1OCC
InChIInChI=1S/C29H39BrN2O4/c1-4-35-26-16-14-22(19-27(26)36-5-2)15-17-28(33)32(20-23-10-9-11-24(30)18-23)21(3)29(34)31-25-12-7-6-8-13-25/h9-11,14,16,18-19,21,25H,4-8,12-13,15,17,20H2,1-3H3,(H,31,34)
InChIKeyFSWAPUOYRLSAHE-UHFFFAOYSA-N
XLogP6.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 100552891
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100505851
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 100505860
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]propanamide
CID 132624430
N-[(3-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 133196173
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196165
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563748
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175167
2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248113
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257545

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide (CID 133175200) is 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)cc1OCC.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
The InChIKey is FSWAPUOYRLSAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN2O4/c1-4-35-26-16-14-22(19-27(26)36-5-2)15-17-28(33)32(20-23-10-9-11-24(30)18-23)21(3)29(34)31-25-12-7-6-8-13-25/h9-11,14,16,18-19,21,25H,4-8,12-13,15,17,20H2,1-3H3,(H,31,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide?
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide has a molecular weight of 559.55 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).