ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride

C24H28ClN7O2 — CID 21193959

IUPACethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4cc(C(=O)OCC)nc4C)ccc3n2C)cc1
InChIInChI=1S/C24H27N7O2.ClH/c1-4-33-24(32)20-14-31(15(2)28-20)13-16-5-10-21-19(11-16)29-22(30(21)3)12-27-18-8-6-17(7-9-18)23(25)26;/h5-11,14,27H,4,12-13H2,1-3H3,(H3,25,26);1H
InChIKeyYGOIVKBRRHFVEE-UHFFFAOYSA-N
MW481.99 g/mol
LogP3.62
Rot. Bonds8

About ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride

ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride (PubChem CID 21193959) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride
PubChem CID21193959
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Nameethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4cc(C(=O)OCC)nc4C)ccc3n2C)cc1
InChIInChI=1S/C24H27N7O2.ClH/c1-4-33-24(32)20-14-31(15(2)28-20)13-16-5-10-21-19(11-16)29-22(30(21)3)12-27-18-8-6-17(7-9-18)23(25)26;/h5-11,14,27H,4,12-13H2,1-3H3,(H3,25,26);1H
InChIKeyYGOIVKBRRHFVEE-UHFFFAOYSA-N
XLogP3.62
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride (CID 21193959) is ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4cc(C(=O)OCC)nc4C)ccc3n2C)cc1.
What is the InChIKey of ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride?
The InChIKey is YGOIVKBRRHFVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.ClH/c1-4-33-24(32)20-14-31(15(2)28-20)13-16-5-10-21-19(11-16)29-22(30(21)3)12-27-18-8-6-17(7-9-18)23(25)26;/h5-11,14,27H,4,12-13H2,1-3H3,(H3,25,26);1H.
What are the key properties of ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride?
ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride has a molecular weight of 481.99 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-2-methylimidazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 21193959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).