3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid

C14H20N2O3 — CID 61192789

IUPAC3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)N(CC)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-4-10(3)16(5-2)14(19)15-12-8-6-7-11(9-12)13(17)18/h6-10H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyQUDOZFLBYNXRKD-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.04
Rot. Bonds5

About 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid

3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid (PubChem CID 61192789) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
PubChem CID61192789
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)N(CC)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-4-10(3)16(5-2)14(19)15-12-8-6-7-11(9-12)13(17)18/h6-10H,4-5H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyQUDOZFLBYNXRKD-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
3-[[2-(diethylsulfamoyl)acetyl]amino]benzoic acid
CID 119219576
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
3-[[3-(dimethylamino)phenyl]carbamoyl-ethylamino]butanoic acid
CID 115378513
3-(3-acetylphenyl)-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94798542
3-(4-aminophenyl)-1-butan-2-yl-1-ethylurea
CID 43469114
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 78973685
3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
CID 62827496
3-[ethyl-[[3-(methoxymethyl)phenyl]carbamoyl]amino]butanoic acid
CID 62827525
3-[[carboxymethyl-(4-propan-2-ylphenyl)carbamoyl]amino]benzoic acid
CID 10405961

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid (CID 61192789) is 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid is CCC(C)N(CC)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
The InChIKey is QUDOZFLBYNXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-10(3)16(5-2)14(19)15-12-8-6-7-11(9-12)13(17)18/h6-10H,4-5H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid?
3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(ethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61192789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).