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

C15H22N2O3 — CID 63794758

IUPAC3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
SMILESCCC(C)N(C)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-4-11(2)17(3)15(20)16-9-8-12-6-5-7-13(10-12)14(18)19/h5-7,10-11H,4,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBHZCCQCBBIQYLM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.37
Rot. Bonds6

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

3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid (PubChem CID 63794758) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
PubChem CID63794758
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid
SMILESCCC(C)N(C)C(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-4-11(2)17(3)15(20)16-9-8-12-6-5-7-13(10-12)14(18)19/h5-7,10-11H,4,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBHZCCQCBBIQYLM-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
CID 82940042
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[2-[[ethyl(2-methoxyethyl)carbamoyl]amino]ethyl]benzoic acid
CID 63793879
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid (CID 63794758) is 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid is CCC(C)N(C)C(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid?
The InChIKey is BHZCCQCBBIQYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-11(2)17(3)15(20)16-9-8-12-6-5-7-13(10-12)14(18)19/h5-7,10-11H,4,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid?
3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[butan-2-yl(methyl)carbamoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 63794758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).