(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

C25H25BrCl2N2O3 — CID 100514676

IUPAC(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C25H25BrCl2N2O3/c1-3-13-29-25(32)16(2)30(14-19-20(27)9-6-10-21(19)28)23(31)15-33-22-12-11-17-7-4-5-8-18(17)24(22)26/h4-12,16H,3,13-15H2,1-2H3,(H,29,32)/t16-/m1/s1
InChIKeyIDPXHHDVCQEUNE-MRXNPFEDSA-N
MW552.30 g/mol
LogP6.23
Rot. Bonds9

About (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100514676) has the molecular formula C25H25BrCl2N2O3 and a molecular weight of 552.30 g/mol. Its IUPAC name is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100514676
Molecular FormulaC25H25BrCl2N2O3
Molecular Weight552.30 g/mol
Exact Mass550.04
IUPAC Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C25H25BrCl2N2O3/c1-3-13-29-25(32)16(2)30(14-19-20(27)9-6-10-21(19)28)23(31)15-33-22-12-11-17-7-4-5-8-18(17)24(22)26/h4-12,16H,3,13-15H2,1-2H3,(H,29,32)/t16-/m1/s1
InChIKeyIDPXHHDVCQEUNE-MRXNPFEDSA-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

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688333
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508191
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154192
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679559
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634196
2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132680264
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544091
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylbutanamide
CID 100602033
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 100510022
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737423
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514713
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132732897

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100514676) is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IDPXHHDVCQEUNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O3/c1-3-13-29-25(32)16(2)30(14-19-20(27)9-6-10-21(19)28)23(31)15-33-22-12-11-17-7-4-5-8-18(17)24(22)26/h4-12,16H,3,13-15H2,1-2H3,(H,29,32)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-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 (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100514676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).