2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H34Br2N2O3 — CID 133173472

IUPAC2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc(C)c1Br
InChIInChI=1S/C30H34Br2N2O3/c1-20(2)17-33-30(36)27(16-23-8-6-5-7-9-23)34(18-24-10-12-25(31)13-11-24)28(35)19-37-26-14-21(3)29(32)22(4)15-26/h5-15,20,27H,16-19H2,1-4H3,(H,33,36)
InChIKeyBBGPVOTZWDZSOA-UHFFFAOYSA-N
MW630.42 g/mol
LogP6.62
Rot. Bonds11

About 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173472) has the molecular formula C30H34Br2N2O3 and a molecular weight of 630.42 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173472
Molecular FormulaC30H34Br2N2O3
Molecular Weight630.42 g/mol
Exact Mass628.09
IUPAC Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc(C)c1Br
InChIInChI=1S/C30H34Br2N2O3/c1-20(2)17-33-30(36)27(16-23-8-6-5-7-9-23)34(18-24-10-12-25(31)13-11-24)28(35)19-37-26-14-21(3)29(32)22(4)15-26/h5-15,20,27H,16-19H2,1-4H3,(H,33,36)
InChIKeyBBGPVOTZWDZSOA-UHFFFAOYSA-N
XLogP6.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.42
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662591
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527213
2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225504
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172132
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232755
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744899
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100735114
(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745833
2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172875

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173472) is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc(C)c1Br.
What is the InChIKey of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is BBGPVOTZWDZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br2N2O3/c1-20(2)17-33-30(36)27(16-23-8-6-5-7-9-23)34(18-24-10-12-25(31)13-11-24)28(35)19-37-26-14-21(3)29(32)22(4)15-26/h5-15,20,27H,16-19H2,1-4H3,(H,33,36).
What are the key properties of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 630.42 g/mol, XLogP of 6.62, 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-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).