methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate

C27H37N3O3 — CID 44577816

IUPACmethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C27H37N3O3/c1-20(2)27(26(31)33-5,21-13-15-22(32-4)16-14-21)17-9-19-30(3)18-8-12-25-28-23-10-6-7-11-24(23)29-25/h6-7,10-11,13-16,20H,8-9,12,17-19H2,1-5H3,(H,28,29)
InChIKeySGHMOVIPJAPWBW-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.98
Rot. Bonds12

About methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate

methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (PubChem CID 44577816) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
PubChem CID44577816
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Namemethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C27H37N3O3/c1-20(2)27(26(31)33-5,21-13-15-22(32-4)16-14-21)17-9-19-30(3)18-8-12-25-28-23-10-6-7-11-24(23)29-25/h6-7,10-11,13-16,20H,8-9,12,17-19H2,1-5H3,(H,28,29)
InChIKeySGHMOVIPJAPWBW-UHFFFAOYSA-N
XLogP4.98
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The IUPAC name of methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (CID 44577816) is methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The InChIKey is SGHMOVIPJAPWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-20(2)27(26(31)33-5,21-13-15-22(32-4)16-14-21)17-9-19-30(3)18-8-12-25-28-23-10-6-7-11-24(23)29-25/h6-7,10-11,13-16,20H,8-9,12,17-19H2,1-5H3,(H,28,29).
What are the key properties of methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate has a molecular weight of 451.61 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).