2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide

C27H31BrN2O4 — CID 132732897

IUPAC2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C27H31BrN2O4/c1-4-5-15-29-27(32)19(2)30(17-20-9-8-11-22(16-20)33-3)25(31)18-34-24-14-13-21-10-6-7-12-23(21)26(24)28/h6-14,16,19H,4-5,15,17-18H2,1-3H3,(H,29,32)
InChIKeyLJSRJYBJBAQSKB-UHFFFAOYSA-N
MW527.46 g/mol
LogP5.32
Rot. Bonds11

About 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132732897) has the molecular formula C27H31BrN2O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132732897
Molecular FormulaC27H31BrN2O4
Molecular Weight527.46 g/mol
Exact Mass526.15
IUPAC Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C27H31BrN2O4/c1-4-5-15-29-27(32)19(2)30(17-20-9-8-11-22(16-20)33-3)25(31)18-34-24-14-13-21-10-6-7-12-23(21)26(24)28/h6-14,16,19H,4-5,15,17-18H2,1-3H3,(H,29,32)
InChIKeyLJSRJYBJBAQSKB-UHFFFAOYSA-N
XLogP5.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100606258
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154192
(2S)-2-[(3-methoxyphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylpropanamide
CID 100521307
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132736323
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132718138
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132625363
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719383
(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-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194715
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100619303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide (CID 132732897) is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is LJSRJYBJBAQSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O4/c1-4-5-15-29-27(32)19(2)30(17-20-9-8-11-22(16-20)33-3)25(31)18-34-24-14-13-21-10-6-7-12-23(21)26(24)28/h6-14,16,19H,4-5,15,17-18H2,1-3H3,(H,29,32).
What are the key properties of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 527.46 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132732897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).