4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid

C16H24N2O3 — CID 61198157

IUPAC4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
SMILESCCCCCN(C)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-3-4-5-12-18(2)16(21)17-11-10-13-6-8-14(9-7-13)15(19)20/h6-9H,3-5,10-12H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLQTTVIRDAMCUBF-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.76
Rot. Bonds8

About 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid

4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid (PubChem CID 61198157) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
PubChem CID61198157
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
SMILESCCCCCN(C)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-3-4-5-12-18(2)16(21)17-11-10-13-6-8-14(9-7-13)15(19)20/h6-9H,3-5,10-12H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLQTTVIRDAMCUBF-UHFFFAOYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
CID 119168616
4-N-butyl-4-N-methyl-1-N-(2-phenylethyl)benzene-1,4-dicarboxamide
CID 109047835
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
3-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-1-methyl-1-(3-phenylpropyl)urea
CID 142727616

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid (CID 61198157) is 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid is CCCCCN(C)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid?
The InChIKey is LQTTVIRDAMCUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-4-5-12-18(2)16(21)17-11-10-13-6-8-14(9-7-13)15(19)20/h6-9H,3-5,10-12H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid?
4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 61198157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).