3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid

C14H19BrN2O4 — CID 82861250

IUPAC3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C14H19BrN2O4/c1-3-4-10(8-13(18)19)16-14(20)17-11-5-9(15)6-12(7-11)21-2/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIRBRXTNUPRDGSB-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.22
Rot. Bonds7

About 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid

3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid (PubChem CID 82861250) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
PubChem CID82861250
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C14H19BrN2O4/c1-3-4-10(8-13(18)19)16-14(20)17-11-5-9(15)6-12(7-11)21-2/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIRBRXTNUPRDGSB-UHFFFAOYSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
ethyl 2-(3-bromo-5-methoxyanilino)pentanoate
CID 83041235
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid (CID 82861250) is 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid is CCCC(CC(=O)O)NC(=O)Nc1cc(Br)cc(OC)c1.
What is the InChIKey of 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
The InChIKey is IRBRXTNUPRDGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-3-4-10(8-13(18)19)16-14(20)17-11-5-9(15)6-12(7-11)21-2/h5-7,10H,3-4,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid?
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 82861250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).