4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione

C14H17N5O2 — CID 66069056

IUPAC4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H17N5O2/c1-2-11-14(21)18-13(20)7-19(11)6-12-16-9-4-3-8(15)5-10(9)17-12/h3-5,11H,2,6-7,15H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyUYCCYRUIOZRBPQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.38
Rot. Bonds3

About 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione

4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66069056) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66069056
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H17N5O2/c1-2-11-14(21)18-13(20)7-19(11)6-12-16-9-4-3-8(15)5-10(9)17-12/h3-5,11H,2,6-7,15H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyUYCCYRUIOZRBPQ-UHFFFAOYSA-N
XLogP0.38
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione (CID 66069056) is 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is UYCCYRUIOZRBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-11-14(21)18-13(20)7-19(11)6-12-16-9-4-3-8(15)5-10(9)17-12/h3-5,11H,2,6-7,15H2,1H3,(H,16,17)(H,18,20,21).
What are the key properties of 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 287.32 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).