4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid

C14H18N2O5 — CID 106404872

IUPAC4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
SMILESC=CCCOCCNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C14H18N2O5/c1-2-3-7-21-8-6-15-14(20)16-11-5-4-10(13(18)19)9-12(11)17/h2,4-5,9,17H,1,3,6-8H2,(H,18,19)(H2,15,16,20)
InChIKeyPEFXVSKYDJJKND-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.80
Rot. Bonds8

About 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid

4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid (PubChem CID 106404872) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
PubChem CID106404872
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
SMILESC=CCCOCCNC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C14H18N2O5/c1-2-3-7-21-8-6-15-14(20)16-11-5-4-10(13(18)19)9-12(11)17/h2,4-5,9,17H,1,3,6-8H2,(H,18,19)(H2,15,16,20)
InChIKeyPEFXVSKYDJJKND-UHFFFAOYSA-N
XLogP1.80
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
CID 106239371
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
CID 106405133
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-(but-3-enylcarbamoylamino)-3-chlorobenzoic acid
CID 113465867
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052
4-[(5-amino-5-oxopentyl)carbamoylamino]-3-hydroxybenzoic acid
CID 106238737
N-(2-but-3-enoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 103857015
3-hydroxy-4-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 61201369

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid (CID 106404872) is 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid is C=CCCOCCNC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid?
The InChIKey is PEFXVSKYDJJKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-7-21-8-6-15-14(20)16-11-5-4-10(13(18)19)9-12(11)17/h2,4-5,9,17H,1,3,6-8H2,(H,18,19)(H2,15,16,20).
What are the key properties of 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid?
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid is sourced from PubChem (CID 106404872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).