2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H35BrN2O3 — CID 133227316

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C30H35BrN2O3/c1-5-23(4)32-30(35)28(18-24-12-7-6-8-13-24)33(19-25-14-10-9-11-21(25)2)29(34)20-36-26-15-16-27(31)22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
InChIKeyYKKQRBVBOSOEBO-UHFFFAOYSA-N
MW551.53 g/mol
LogP6.00
Rot. Bonds11

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133227316) has the molecular formula C30H35BrN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133227316
Molecular FormulaC30H35BrN2O3
Molecular Weight551.53 g/mol
Exact Mass550.18
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C30H35BrN2O3/c1-5-23(4)32-30(35)28(18-24-12-7-6-8-13-24)33(19-25-14-10-9-11-21(25)2)29(34)20-36-26-15-16-27(31)22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
InChIKeyYKKQRBVBOSOEBO-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234077
N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227072
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262570
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221046
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233722
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150626
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100684019
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221045
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133227316) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is YKKQRBVBOSOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O3/c1-5-23(4)32-30(35)28(18-24-12-7-6-8-13-24)33(19-25-14-10-9-11-21(25)2)29(34)20-36-26-15-16-27(31)22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 551.53 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133227316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).