3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid

C13H21N3O3 — CID 113483206

IUPAC3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-4-5-6-7-14-13(19)16-10-8-9(2)15-11(10)12(17)18/h8,15H,3-7H2,1-2H3,(H,17,18)(H2,14,16,19)
InChIKeyOZBHXPGVFJVQLM-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.72
Rot. Bonds7

About 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid

3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 113483206) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID113483206
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCNC(=O)Nc1cc(C)[nH]c1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-4-5-6-7-14-13(19)16-10-8-9(2)15-11(10)12(17)18/h8,15H,3-7H2,1-2H3,(H,17,18)(H2,14,16,19)
InChIKeyOZBHXPGVFJVQLM-UHFFFAOYSA-N
XLogP2.72
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethylsulfanylpropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 114248386
3-(2-acetamidoethylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483171
5-methyl-3-(2-methylsulfinylethylcarbamoylamino)-1H-pyrrole-2-carboxylic acid
CID 113483228
3-(2-methoxypropylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 102699731
5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-1H-pyrrole-2-carboxylic acid
CID 106404755
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
3-[(3-methoxy-2-methylpropyl)carbamoylamino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483193
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
3-(undecylcarbamoylamino)thiophene-2-carboxylic acid
CID 86032983
1-(2-aminophenyl)-3-nonylurea
CID 177454724
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590

Frequently Asked Questions

What is the IUPAC name of 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid (CID 113483206) is 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid is CCCCCCNC(=O)Nc1cc(C)[nH]c1C(=O)O.
What is the InChIKey of 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OZBHXPGVFJVQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-4-5-6-7-14-13(19)16-10-8-9(2)15-11(10)12(17)18/h8,15H,3-7H2,1-2H3,(H,17,18)(H2,14,16,19).
What are the key properties of 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid?
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 113483206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).