1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide

C12H17N5O — CID 106391058

IUPAC1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCCn2cccc2)c1
InChIInChI=1S/C12H17N5O/c13-3-7-17-9-11(15-10-17)12(18)14-4-8-16-5-1-2-6-16/h1-2,5-6,9-10H,3-4,7-8,13H2,(H,14,18)
InChIKeyUJTIDNHNJWMPSY-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.07
Rot. Bonds6

About 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide

1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide (PubChem CID 106391058) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide
PubChem CID106391058
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCCn2cccc2)c1
InChIInChI=1S/C12H17N5O/c13-3-7-17-9-11(15-10-17)12(18)14-4-8-16-5-1-2-6-16/h1-2,5-6,9-10H,3-4,7-8,13H2,(H,14,18)
InChIKeyUJTIDNHNJWMPSY-UHFFFAOYSA-N
XLogP0.07
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide (CID 106391058) is 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide is NCCn1cnc(C(=O)NCCn2cccc2)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide?
The InChIKey is UJTIDNHNJWMPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c13-3-7-17-9-11(15-10-17)12(18)14-4-8-16-5-1-2-6-16/h1-2,5-6,9-10H,3-4,7-8,13H2,(H,14,18).
What are the key properties of 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide?
1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide is sourced from PubChem (CID 106391058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).