6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid

C17H21N3O3 — CID 108886670

IUPAC6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H21N3O3/c21-16(22)6-2-1-3-11-18-17(23)19-14-7-9-15(10-8-14)20-12-4-5-13-20/h4-5,7-10,12-13H,1-3,6,11H2,(H,21,22)(H2,18,19,23)
InChIKeyGZPMCQDVASCHDF-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.24
Rot. Bonds8

About 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid

6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid (PubChem CID 108886670) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid
PubChem CID108886670
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Nc1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H21N3O3/c21-16(22)6-2-1-3-11-18-17(23)19-14-7-9-15(10-8-14)20-12-4-5-13-20/h4-5,7-10,12-13H,1-3,6,11H2,(H,21,22)(H2,18,19,23)
InChIKeyGZPMCQDVASCHDF-UHFFFAOYSA-N
XLogP3.24
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.24
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

7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea
CID 108886776
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
1-[2-(4-fluorophenyl)ethyl]-3-(4-pyrrol-1-ylphenyl)urea
CID 108886865
2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912

Frequently Asked Questions

What is the IUPAC name of 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid (CID 108886670) is 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)Nc1ccc(-n2cccc2)cc1.
What is the InChIKey of 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is GZPMCQDVASCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-16(22)6-2-1-3-11-18-17(23)19-14-7-9-15(10-8-14)20-12-4-5-13-20/h4-5,7-10,12-13H,1-3,6,11H2,(H,21,22)(H2,18,19,23).
What are the key properties of 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid?
6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 108886670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).