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

C14H16N2O4 — CID 116644726

IUPAC2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
SMILESCC#CCCNC(=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/h5-7,9H,4,8,10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNHNFYCQFQQISFN-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.68
Rot. Bonds6

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

2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid (PubChem CID 116644726) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
PubChem CID116644726
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
SMILESCC#CCCNC(=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/h5-7,9H,4,8,10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNHNFYCQFQQISFN-UHFFFAOYSA-N
XLogP1.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenoxy]acetic acid
CID 61199513
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-(furan-2-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 61188088
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
2-[3-(thiophen-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63244370
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
2-[3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]phenoxy]acetic acid
CID 61196286

Frequently Asked Questions

What is the IUPAC name of 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid (CID 116644726) is 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid is CC#CCCNC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid?
The InChIKey is NHNFYCQFQQISFN-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/h5-7,9H,4,8,10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid?
2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid is sourced from PubChem (CID 116644726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).