3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid

C15H23N3O3 — CID 82940042

IUPAC3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
SMILESCC(CN(C)C)NC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23N3O3/c1-11(10-18(2)3)17-15(21)16-8-7-12-5-4-6-13(9-12)14(19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyWCPBQPYYKQNORE-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.18
Rot. Bonds7

About 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid

3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid (PubChem CID 82940042) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
PubChem CID82940042
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
SMILESCC(CN(C)C)NC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23N3O3/c1-11(10-18(2)3)17-15(21)16-8-7-12-5-4-6-13(9-12)14(19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,19,20)(H2,16,17,21)
InChIKeyWCPBQPYYKQNORE-UHFFFAOYSA-N
XLogP1.18
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 63794758
3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
CID 64686662
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid (CID 82940042) is 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid is CC(CN(C)C)NC(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
The InChIKey is WCPBQPYYKQNORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(10-18(2)3)17-15(21)16-8-7-12-5-4-6-13(9-12)14(19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 82940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).