5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid

C17H18BrNO4 — CID 3484079

IUPAC5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc2cc(Br)ccc2c1CNC(=O)CCCC(=O)O
InChIInChI=1S/C17H18BrNO4/c1-23-15-8-5-11-9-12(18)6-7-13(11)14(15)10-19-16(20)3-2-4-17(21)22/h5-9H,2-4,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyIWJIURFBCQBEJC-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.48
Rot. Bonds7

About 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid

5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid (PubChem CID 3484079) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid
PubChem CID3484079
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc2cc(Br)ccc2c1CNC(=O)CCCC(=O)O
InChIInChI=1S/C17H18BrNO4/c1-23-15-8-5-11-9-12(18)6-7-13(11)14(15)10-19-16(20)3-2-4-17(21)22/h5-9H,2-4,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyIWJIURFBCQBEJC-UHFFFAOYSA-N
XLogP3.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2,2-diphenylacetamide
CID 3480217
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 2234260
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[5-[[2-(6-bromo-2-methoxynaphthalen-1-yl)acetyl]amino]naphthalen-1-yl]acetamide
CID 4729799
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(4-chlorophenyl)acetamide
CID 4729726
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(4-iodophenyl)acetamide
CID 4729727
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
2-(6-bromo-2-methoxynaphthalen-1-yl)-N,N-diethylacetamide
CID 1034200
6-bromo-2-methoxy-1-methylnaphthalene;(6-bromo-2-methoxynaphthalen-1-yl)methanol
CID 70197174
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid (CID 3484079) is 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid is COc1ccc2cc(Br)ccc2c1CNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is IWJIURFBCQBEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-23-15-8-5-11-9-12(18)6-7-13(11)14(15)10-19-16(20)3-2-4-17(21)22/h5-9H,2-4,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid?
5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 380.24 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 3484079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).