3-[2-(pentylcarbamoylamino)ethyl]benzoic acid

C15H22N2O3 — CID 63794580

IUPAC3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
SMILESCCCCCNC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-2-3-4-9-16-15(20)17-10-8-12-6-5-7-13(11-12)14(18)19/h5-7,11H,2-4,8-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWJKVOKZHOKRDCL-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.42
Rot. Bonds8

About 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid

3-[2-(pentylcarbamoylamino)ethyl]benzoic acid (PubChem CID 63794580) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
PubChem CID63794580
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
SMILESCCCCCNC(=O)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-2-3-4-9-16-15(20)17-10-8-12-6-5-7-13(11-12)14(18)19/h5-7,11H,2-4,8-10H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWJKVOKZHOKRDCL-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid (CID 63794580) is 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid is CCCCCNC(=O)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is WJKVOKZHOKRDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-9-16-15(20)17-10-8-12-6-5-7-13(11-12)14(18)19/h5-7,11H,2-4,8-10H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid?
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pentylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 63794580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).