ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride

C29H33ClN6O4 — CID 56602734

IUPACethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C29H32N6O4.ClH/c1-4-38-27(36)15-17-35(25-8-6-7-16-31-25)29(37)21-11-14-24-23(18-21)33-26(34(24)3)19-32-22-12-9-20(10-13-22)28(30)39-5-2;/h6-14,16,18,30,32H,4-5,15,17,19H2,1-3H3;1H/b30-28-;
InChIKeyHTAFHLMLXVRHFJ-QIRPVNSRSA-N
MW565.07 g/mol
LogP4.96
Rot. Bonds11

About ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride

ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride (PubChem CID 56602734) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
PubChem CID56602734
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC Nameethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C29H32N6O4.ClH/c1-4-38-27(36)15-17-35(25-8-6-7-16-31-25)29(37)21-11-14-24-23(18-21)33-26(34(24)3)19-32-22-12-9-20(10-13-22)28(30)39-5-2;/h6-14,16,18,30,32H,4-5,15,17,19H2,1-3H3;1H/b30-28-;
InChIKeyHTAFHLMLXVRHFJ-QIRPVNSRSA-N
XLogP4.96
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride (CID 56602734) is ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride?
The InChIKey is HTAFHLMLXVRHFJ-QIRPVNSRSA-N. The full InChI is InChI=1S/C29H32N6O4.ClH/c1-4-38-27(36)15-17-35(25-8-6-7-16-31-25)29(37)21-11-14-24-23(18-21)33-26(34(24)3)19-32-22-12-9-20(10-13-22)28(30)39-5-2;/h6-14,16,18,30,32H,4-5,15,17,19H2,1-3H3;1H/b30-28-;.
What are the key properties of ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride?
ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride has a molecular weight of 565.07 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride is sourced from PubChem (CID 56602734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).