ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate

C30H32N6O4 — CID 70136283

IUPACethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2nc(C(CCCc3ccc(OCC(=O)OCC)c(OC)c3)c3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C30H32N6O4/c1-3-39-27(37)17-40-25-14-11-18(15-26(25)38-2)7-6-8-20(29-33-21-9-4-5-10-22(21)34-29)30-35-23-13-12-19(28(31)32)16-24(23)36-30/h4-5,9-16,20H,3,6-8,17H2,1-2H3,(H3,31,32)(H,33,34)(H,35,36)
InChIKeyRFZIVQKNNASEPC-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.83
Rot. Bonds12

About ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate (PubChem CID 70136283) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate
PubChem CID70136283
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Nameethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2nc(C(CCCc3ccc(OCC(=O)OCC)c(OC)c3)c3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C30H32N6O4/c1-3-39-27(37)17-40-25-14-11-18(15-26(25)38-2)7-6-8-20(29-33-21-9-4-5-10-22(21)34-29)30-35-23-13-12-19(28(31)32)16-24(23)36-30/h4-5,9-16,20H,3,6-8,17H2,1-2H3,(H3,31,32)(H,33,34)(H,35,36)
InChIKeyRFZIVQKNNASEPC-UHFFFAOYSA-N
XLogP4.83
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate 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 ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate (CID 70136283) is ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate is [H]/N=C(\N)c1ccc2nc(C(CCCc3ccc(OCC(=O)OCC)c(OC)c3)c3nc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate?
The InChIKey is RFZIVQKNNASEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-3-39-27(37)17-40-25-14-11-18(15-26(25)38-2)7-6-8-20(29-33-21-9-4-5-10-22(21)34-29)30-35-23-13-12-19(28(31)32)16-24(23)36-30/h4-5,9-16,20H,3,6-8,17H2,1-2H3,(H3,31,32)(H,33,34)(H,35,36).
What are the key properties of ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate has a molecular weight of 540.62 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-4-(6-carbamimidoyl-1H-benzimidazol-2-yl)butyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 70136283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).