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

C12H16N2O3 — CID 67181418

IUPAC4-[butan-2-yl(carbamoyl)amino]benzoic acid
SMILESCCC(C)N(C(N)=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-3-8(2)14(12(13)17)10-6-4-9(5-7-10)11(15)16/h4-8H,3H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyNKTOGFCDKIHMQX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.07
Rot. Bonds4

About 4-[butan-2-yl(carbamoyl)amino]benzoic acid

4-[butan-2-yl(carbamoyl)amino]benzoic acid (PubChem CID 67181418) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[butan-2-yl(carbamoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(carbamoyl)amino]benzoic acid
PubChem CID67181418
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[butan-2-yl(carbamoyl)amino]benzoic acid
SMILESCCC(C)N(C(N)=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-3-8(2)14(12(13)17)10-6-4-9(5-7-10)11(15)16/h4-8H,3H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyNKTOGFCDKIHMQX-UHFFFAOYSA-N
XLogP2.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
CID 113442786
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
4-[1-carboxyethyl(ethyl)amino]benzoic acid
CID 90744202
4-[carbamoyl(sulfanyl)amino]benzoic acid
CID 57145300
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
ethane-1,1-diol;terephthalic acid
CID 68971815
propanoic acid;terephthalic acid
CID 158352815
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(carbamoyl)amino]benzoic acid?
The IUPAC name of 4-[butan-2-yl(carbamoyl)amino]benzoic acid (CID 67181418) is 4-[butan-2-yl(carbamoyl)amino]benzoic acid.
What is the SMILES notation for 4-[butan-2-yl(carbamoyl)amino]benzoic acid?
The canonical SMILES for 4-[butan-2-yl(carbamoyl)amino]benzoic acid is CCC(C)N(C(N)=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[butan-2-yl(carbamoyl)amino]benzoic acid?
The InChIKey is NKTOGFCDKIHMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-8(2)14(12(13)17)10-6-4-9(5-7-10)11(15)16/h4-8H,3H2,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 4-[butan-2-yl(carbamoyl)amino]benzoic acid?
4-[butan-2-yl(carbamoyl)amino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(carbamoyl)amino]benzoic acid is sourced from PubChem (CID 67181418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).