ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate

C17H20N6O2 — CID 57200800

IUPACethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc2nc(-c3nccn3CCCC(=O)OCC)[nH]c2c1
InChIInChI=1S/C17H20N6O2/c1-2-25-14(24)4-3-8-23-9-7-20-17(23)16-21-12-6-5-11(15(18)19)10-13(12)22-16/h5-7,9-10H,2-4,8H2,1H3,(H3,18,19)(H,21,22)
InChIKeyCWTYDHYULZLYTH-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.05
Rot. Bonds7

About ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate

ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate (PubChem CID 57200800) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate
PubChem CID57200800
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Nameethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc2nc(-c3nccn3CCCC(=O)OCC)[nH]c2c1
InChIInChI=1S/C17H20N6O2/c1-2-25-14(24)4-3-8-23-9-7-20-17(23)16-21-12-6-5-11(15(18)19)10-13(12)22-16/h5-7,9-10H,2-4,8H2,1H3,(H3,18,19)(H,21,22)
InChIKeyCWTYDHYULZLYTH-UHFFFAOYSA-N
XLogP2.05
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate (CID 57200800) is ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate is [H]/N=C(\N)c1ccc2nc(-c3nccn3CCCC(=O)OCC)[nH]c2c1.
What is the InChIKey of ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate?
The InChIKey is CWTYDHYULZLYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-2-25-14(24)4-3-8-23-9-7-20-17(23)16-21-12-6-5-11(15(18)19)10-13(12)22-16/h5-7,9-10H,2-4,8H2,1H3,(H3,18,19)(H,21,22).
What are the key properties of ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate?
ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate has a molecular weight of 340.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)imidazol-1-yl]butanoate is sourced from PubChem (CID 57200800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).