7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid

C14H18Br2N2O3 — CID 107601826

IUPAC7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C14H18Br2N2O3/c15-10-6-5-7-11(16)13(10)18-14(21)17-9-4-2-1-3-8-12(19)20/h5-7H,1-4,8-9H2,(H,19,20)(H2,17,18,21)
InChIKeyALYAMPCWPYAAOG-UHFFFAOYSA-N
MW422.12 g/mol
LogP4.37
Rot. Bonds8

About 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid

7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid (PubChem CID 107601826) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
PubChem CID107601826
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C14H18Br2N2O3/c15-10-6-5-7-11(16)13(10)18-14(21)17-9-4-2-1-3-8-12(19)20/h5-7H,1-4,8-9H2,(H,19,20)(H2,17,18,21)
InChIKeyALYAMPCWPYAAOG-UHFFFAOYSA-N
XLogP4.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dibromoanilino)hexanoic acid
CID 107599094
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
2-[2-[(2,6-dibromophenyl)carbamoylamino]ethoxy]acetic acid
CID 107601678
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
CID 106216130
3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 63113662
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid?
The IUPAC name of 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid (CID 107601826) is 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid is O=C(O)CCCCCCNC(=O)Nc1c(Br)cccc1Br.
What is the InChIKey of 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid?
The InChIKey is ALYAMPCWPYAAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c15-10-6-5-7-11(16)13(10)18-14(21)17-9-4-2-1-3-8-12(19)20/h5-7H,1-4,8-9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid?
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid has a molecular weight of 422.12 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 107601826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).