2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid

C14H16N2O4 — CID 106222868

IUPAC2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
SMILESC#CCCCNC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-2-3-4-8-15-14(19)16-11-6-5-7-12(9-11)20-10-13(17)18/h1,5-7,9H,3-4,8,10H2,(H,17,18)(H2,15,16,19)
InChIKeyXUTANTCZJNVBSH-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.68
Rot. Bonds7

About 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid

2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid (PubChem CID 106222868) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
PubChem CID106222868
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
SMILESC#CCCCNC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-2-3-4-8-15-14(19)16-11-6-5-7-12(9-11)20-10-13(17)18/h1,5-7,9H,3-4,8,10H2,(H,17,18)(H2,15,16,19)
InChIKeyXUTANTCZJNVBSH-UHFFFAOYSA-N
XLogP1.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
CID 116644726
2-[3-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenoxy]acetic acid
CID 61199513
4-[[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075528
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641
4-[(3-prop-2-enoxyphenyl)carbamoylamino]butanoic acid
CID 122077767
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-(furan-2-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 61188088
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid (CID 106222868) is 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid is C#CCCCNC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid?
The InChIKey is XUTANTCZJNVBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-3-4-8-15-14(19)16-11-6-5-7-12(9-11)20-10-13(17)18/h1,5-7,9H,3-4,8,10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid?
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid is sourced from PubChem (CID 106222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).