6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid

C14H19BrN2O4 — CID 82861239

IUPAC6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
SMILESCOc1cc(NC(=O)NCCCCCC(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O4/c1-21-12-9-10(6-7-11(12)15)17-14(20)16-8-4-2-3-5-13(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHXTDIRVDNPCYSB-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.22
Rot. Bonds8

About 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid

6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid (PubChem CID 82861239) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
PubChem CID82861239
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
SMILESCOc1cc(NC(=O)NCCCCCC(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O4/c1-21-12-9-10(6-7-11(12)15)17-14(20)16-8-4-2-3-5-13(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHXTDIRVDNPCYSB-UHFFFAOYSA-N
XLogP3.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 82867477
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid (CID 82861239) is 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid is COc1cc(NC(=O)NCCCCCC(=O)O)ccc1Br.
What is the InChIKey of 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid?
The InChIKey is HXTDIRVDNPCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-21-12-9-10(6-7-11(12)15)17-14(20)16-8-4-2-3-5-13(18)19/h6-7,9H,2-5,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid?
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 82861239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).