3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid

C16H24N2O3 — CID 166290393

IUPAC3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
SMILESCC(C)N(C(=O)NCCc1cccc(C(=O)O)c1)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)18(12(3)4)16(21)17-9-8-13-6-5-7-14(10-13)15(19)20/h5-7,10-12H,8-9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyPXIAUPUEMPEUNM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.76
Rot. Bonds6

About 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid

3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid (PubChem CID 166290393) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
PubChem CID166290393
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
SMILESCC(C)N(C(=O)NCCc1cccc(C(=O)O)c1)C(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)18(12(3)4)16(21)17-9-8-13-6-5-7-14(10-13)15(19)20/h5-7,10-12H,8-9H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyPXIAUPUEMPEUNM-UHFFFAOYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 63794758
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
CID 82940042
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[2-[[ethyl(2-methoxyethyl)carbamoyl]amino]ethyl]benzoic acid
CID 63793879
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940

Frequently Asked Questions

What is the IUPAC name of 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid (CID 166290393) is 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid is CC(C)N(C(=O)NCCc1cccc(C(=O)O)c1)C(C)C.
What is the InChIKey of 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid?
The InChIKey is PXIAUPUEMPEUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)18(12(3)4)16(21)17-9-8-13-6-5-7-14(10-13)15(19)20/h5-7,10-12H,8-9H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid?
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 166290393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).