(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H27BrCl2N2O3 — CID 100709353

IUPAC(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c(Br)c1
InChIInChI=1S/C23H27BrCl2N2O3/c1-5-16-9-10-21(18(24)11-16)31-13-22(29)28(15(4)23(30)27-14(2)3)12-17-19(25)7-6-8-20(17)26/h6-11,14-15H,5,12-13H2,1-4H3,(H,27,30)/t15-/m1/s1
InChIKeyBGKWDNWCTRSZAG-OAHLLOKOSA-N
MW530.29 g/mol
LogP5.64
Rot. Bonds9

About (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100709353) has the molecular formula C23H27BrCl2N2O3 and a molecular weight of 530.29 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100709353
Molecular FormulaC23H27BrCl2N2O3
Molecular Weight530.29 g/mol
Exact Mass528.06
IUPAC Name(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c(Br)c1
InChIInChI=1S/C23H27BrCl2N2O3/c1-5-16-9-10-21(18(24)11-16)31-13-22(29)28(15(4)23(30)27-14(2)3)12-17-19(25)7-6-8-20(17)26/h6-11,14-15H,5,12-13H2,1-4H3,(H,27,30)/t15-/m1/s1
InChIKeyBGKWDNWCTRSZAG-OAHLLOKOSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100674435
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679370
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667705
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100601927
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677319
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260216
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681342
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688333
2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132671264
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226649
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100661957
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133233662

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100709353) is (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CCc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c(Br)c1.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is BGKWDNWCTRSZAG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O3/c1-5-16-9-10-21(18(24)11-16)31-13-22(29)28(15(4)23(30)27-14(2)3)12-17-19(25)7-6-8-20(17)26/h6-11,14-15H,5,12-13H2,1-4H3,(H,27,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 530.29 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100709353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).