1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C12H16N4O3 — CID 107498352

IUPAC1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCC#CCCNC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H16N4O3/c1-2-3-4-5-13-12(19)14-6-7-16-8-10(11(17)18)15-9-16/h8-9H,4-7H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyYPMXMKUSYDAZNI-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.29
Rot. Bonds6

About 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107498352) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107498352
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCC#CCCNC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H16N4O3/c1-2-3-4-5-13-12(19)14-6-7-16-8-10(11(17)18)15-9-16/h8-9H,4-7H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyYPMXMKUSYDAZNI-UHFFFAOYSA-N
XLogP0.29
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107498352) is 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is CC#CCCNC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is YPMXMKUSYDAZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-3-4-5-13-12(19)14-6-7-16-8-10(11(17)18)15-9-16/h8-9H,4-7H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).