ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate

C29H41N3O2 — CID 44577815

IUPACethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN(C)CCCc1nc2cc(C)c(C)cc2[nH]1)(c1ccccc1)C(C)C
InChIInChI=1S/C29H41N3O2/c1-7-34-28(33)29(21(2)3,24-13-9-8-10-14-24)16-12-18-32(6)17-11-15-27-30-25-19-22(4)23(5)20-26(25)31-27/h8-10,13-14,19-21H,7,11-12,15-18H2,1-6H3,(H,30,31)
InChIKeyLGFPWQKLNYNGIJ-UHFFFAOYSA-N
MW463.67 g/mol
LogP5.98
Rot. Bonds12

About ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate

ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate (PubChem CID 44577815) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate
PubChem CID44577815
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Nameethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN(C)CCCc1nc2cc(C)c(C)cc2[nH]1)(c1ccccc1)C(C)C
InChIInChI=1S/C29H41N3O2/c1-7-34-28(33)29(21(2)3,24-13-9-8-10-14-24)16-12-18-32(6)17-11-15-27-30-25-19-22(4)23(5)20-26(25)31-27/h8-10,13-14,19-21H,7,11-12,15-18H2,1-6H3,(H,30,31)
InChIKeyLGFPWQKLNYNGIJ-UHFFFAOYSA-N
XLogP5.98
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
The IUPAC name of ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate (CID 44577815) is ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate.
What is the SMILES notation for ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
The canonical SMILES for ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate is CCOC(=O)C(CCCN(C)CCCc1nc2cc(C)c(C)cc2[nH]1)(c1ccccc1)C(C)C.
What is the InChIKey of ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
The InChIKey is LGFPWQKLNYNGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-7-34-28(33)29(21(2)3,24-13-9-8-10-14-24)16-12-18-32(6)17-11-15-27-30-25-19-22(4)23(5)20-26(25)31-27/h8-10,13-14,19-21H,7,11-12,15-18H2,1-6H3,(H,30,31).
What are the key properties of ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate has a molecular weight of 463.67 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).