5-[(4-bromophenyl)carbamoylamino]hexanoic acid

C13H17BrN2O3 — CID 82846118

IUPAC5-[(4-bromophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c1-9(3-2-4-12(17)18)15-13(19)16-11-7-5-10(14)6-8-11/h5-9H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNTMGLDUJEQCZKT-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.21
Rot. Bonds6

About 5-[(4-bromophenyl)carbamoylamino]hexanoic acid

5-[(4-bromophenyl)carbamoylamino]hexanoic acid (PubChem CID 82846118) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-[(4-bromophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)carbamoylamino]hexanoic acid
PubChem CID82846118
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-[(4-bromophenyl)carbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c1-9(3-2-4-12(17)18)15-13(19)16-11-7-5-10(14)6-8-11/h5-9H,2-4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNTMGLDUJEQCZKT-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-propan-2-ylphenyl)carbamoylamino]hexanoic acid
CID 82847921
5-(4-bromoanilino)hexanoic acid
CID 155388105
2-[(4-bromophenyl)carbamoylamino]octanedioic acid
CID 91541031
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
1-(4-bromophenyl)-3-[1-(dimethylamino)propan-2-yl]urea
CID 163286341
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
5-[(6-methoxy-3-pyridinyl)carbamoylamino]hexanoic acid
CID 82847806
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
CID 107627437
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
5-[(2,6-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82848270

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 5-[(4-bromophenyl)carbamoylamino]hexanoic acid (CID 82846118) is 5-[(4-bromophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(4-bromophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(4-bromophenyl)carbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)carbamoylamino]hexanoic acid?
The InChIKey is NTMGLDUJEQCZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(3-2-4-12(17)18)15-13(19)16-11-7-5-10(14)6-8-11/h5-9H,2-4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(4-bromophenyl)carbamoylamino]hexanoic acid?
5-[(4-bromophenyl)carbamoylamino]hexanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 82846118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).