methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate

C23H33Cl2N3O4 — CID 10696285

IUPACmethyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)OC)Cc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H33Cl2N3O4/c1-4-5-6-10-28(11-7-12-31-2)23(30)16(8-9-22(29)32-3)13-21-26-19-14-17(24)18(25)15-20(19)27-21/h14-16H,4-13H2,1-3H3,(H,26,27)
InChIKeyYHZICOKCFMWUIH-UHFFFAOYSA-N
MW486.44 g/mol
LogP5.04
Rot. Bonds14

About methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate

methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate (PubChem CID 10696285) has the molecular formula C23H33Cl2N3O4 and a molecular weight of 486.44 g/mol. Its IUPAC name is methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
PubChem CID10696285
Molecular FormulaC23H33Cl2N3O4
Molecular Weight486.44 g/mol
Exact Mass485.18
IUPAC Namemethyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)OC)Cc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H33Cl2N3O4/c1-4-5-6-10-28(11-7-12-31-2)23(30)16(8-9-22(29)32-3)13-21-26-19-14-17(24)18(25)15-20(19)27-21/h14-16H,4-13H2,1-3H3,(H,26,27)
InChIKeyYHZICOKCFMWUIH-UHFFFAOYSA-N
XLogP5.04
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
The IUPAC name of methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate (CID 10696285) is methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate is CCCCCN(CCCOC)C(=O)C(CCC(=O)OC)Cc1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
The InChIKey is YHZICOKCFMWUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2N3O4/c1-4-5-6-10-28(11-7-12-31-2)23(30)16(8-9-22(29)32-3)13-21-26-19-14-17(24)18(25)15-20(19)27-21/h14-16H,4-13H2,1-3H3,(H,26,27).
What are the key properties of methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate has a molecular weight of 486.44 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate is sourced from PubChem (CID 10696285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).