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

C27H37N3O2 — CID 44577778

IUPACethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccccc1)C(C)C
InChIInChI=1S/C27H37N3O2/c1-5-32-26(31)27(21(2)3,22-13-7-6-8-14-22)18-12-20-30(4)19-11-17-25-28-23-15-9-10-16-24(23)29-25/h6-10,13-16,21H,5,11-12,17-20H2,1-4H3,(H,28,29)
InChIKeyPVDJWOVUBFJXRE-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.36
Rot. Bonds12

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

ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate (PubChem CID 44577778) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate
PubChem CID44577778
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Nameethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccccc1)C(C)C
InChIInChI=1S/C27H37N3O2/c1-5-32-26(31)27(21(2)3,22-13-7-6-8-14-22)18-12-20-30(4)19-11-17-25-28-23-15-9-10-16-24(23)29-25/h6-10,13-16,21H,5,11-12,17-20H2,1-4H3,(H,28,29)
InChIKeyPVDJWOVUBFJXRE-UHFFFAOYSA-N
XLogP5.36
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
The IUPAC name of ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate (CID 44577778) is ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate.
What is the SMILES notation for ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
The canonical SMILES for ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate is CCOC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccccc1)C(C)C.
What is the InChIKey of ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
The InChIKey is PVDJWOVUBFJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-5-32-26(31)27(21(2)3,22-13-7-6-8-14-22)18-12-20-30(4)19-11-17-25-28-23-15-9-10-16-24(23)29-25/h6-10,13-16,21H,5,11-12,17-20H2,1-4H3,(H,28,29).
What are the key properties of ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate?
ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate has a molecular weight of 435.61 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1H-benzimidazol-2-yl)propyl-methylamino]-2-phenyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).