(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C25H25BrCl2N2O3 — CID 100508191

IUPAC(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C25H25BrCl2N2O3/c1-3-12-29-25(32)16(2)30(14-17-8-10-20(27)21(28)13-17)23(31)15-33-22-11-9-18-6-4-5-7-19(18)24(22)26/h4-11,13,16H,3,12,14-15H2,1-2H3,(H,29,32)/t16-/m0/s1
InChIKeyRTWXRKOQIYGFNP-INIZCTEOSA-N
MW552.30 g/mol
LogP6.23
Rot. Bonds9

About (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100508191) has the molecular formula C25H25BrCl2N2O3 and a molecular weight of 552.30 g/mol. Its IUPAC name is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100508191
Molecular FormulaC25H25BrCl2N2O3
Molecular Weight552.30 g/mol
Exact Mass550.04
IUPAC Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C25H25BrCl2N2O3/c1-3-12-29-25(32)16(2)30(14-17-8-10-20(27)21(28)13-17)23(31)15-33-22-11-9-18-6-4-5-7-19(18)24(22)26/h4-11,13,16H,3,12,14-15H2,1-2H3,(H,29,32)/t16-/m0/s1
InChIKeyRTWXRKOQIYGFNP-INIZCTEOSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.30
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100703024
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514676
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154192
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684676
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508109
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679559
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132732897
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684694
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100509662
2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylpropanamide
CID 132617171
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740524
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100503280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100508191) is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is RTWXRKOQIYGFNP-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O3/c1-3-12-29-25(32)16(2)30(14-17-8-10-20(27)21(28)13-17)23(31)15-33-22-11-9-18-6-4-5-7-19(18)24(22)26/h4-11,13,16H,3,12,14-15H2,1-2H3,(H,29,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 552.30 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100508191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).