ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride

C29H32ClN5O5 — CID 71258097

IUPACethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=O)OCC)cc1)n2C)c1ccccn1.Cl
InChIInChI=1S/C29H31N5O5.ClH/c1-4-38-27(35)15-17-34(25-8-6-7-16-30-25)28(36)21-11-14-24-23(18-21)32-26(33(24)3)19-31-22-12-9-20(10-13-22)29(37)39-5-2;/h6-14,16,18,31H,4-5,15,17,19H2,1-3H3;1H
InChIKeyXWWHMRMKKKNUGI-UHFFFAOYSA-N
MW566.06 g/mol
LogP4.78
Rot. Bonds11

About ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride

ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride (PubChem CID 71258097) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride
PubChem CID71258097
Molecular FormulaC29H32ClN5O5
Molecular Weight566.06 g/mol
Exact Mass565.21
IUPAC Nameethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=O)OCC)cc1)n2C)c1ccccn1.Cl
InChIInChI=1S/C29H31N5O5.ClH/c1-4-38-27(35)15-17-34(25-8-6-7-16-30-25)28(36)21-11-14-24-23(18-21)32-26(33(24)3)19-31-22-12-9-20(10-13-22)29(37)39-5-2;/h6-14,16,18,31H,4-5,15,17,19H2,1-3H3;1H
InChIKeyXWWHMRMKKKNUGI-UHFFFAOYSA-N
XLogP4.78
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride (CID 71258097) is ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=O)OCC)cc1)n2C)c1ccccn1.Cl.
What is the InChIKey of ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride?
The InChIKey is XWWHMRMKKKNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5.ClH/c1-4-38-27(35)15-17-34(25-8-6-7-16-30-25)28(36)21-11-14-24-23(18-21)32-26(33(24)3)19-31-22-12-9-20(10-13-22)29(37)39-5-2;/h6-14,16,18,31H,4-5,15,17,19H2,1-3H3;1H.
What are the key properties of ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride?
ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride has a molecular weight of 566.06 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzoate;hydrochloride is sourced from PubChem (CID 71258097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).