methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate

C16H23N3O2 — CID 64705069

IUPACmethyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)n1cnc2ccccc21)C(=O)OC
InChIInChI=1S/C16H23N3O2/c1-5-18-16(3,15(20)21-4)10-12(2)19-11-17-13-8-6-7-9-14(13)19/h6-9,11-12,18H,5,10H2,1-4H3
InChIKeyPARUMEGVGIYBGX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.53
Rot. Bonds6

About methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate

methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate (PubChem CID 64705069) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate
PubChem CID64705069
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate
SMILESCCNC(C)(CC(C)n1cnc2ccccc21)C(=O)OC
InChIInChI=1S/C16H23N3O2/c1-5-18-16(3,15(20)21-4)10-12(2)19-11-17-13-8-6-7-9-14(13)19/h6-9,11-12,18H,5,10H2,1-4H3
InChIKeyPARUMEGVGIYBGX-UHFFFAOYSA-N
XLogP2.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
The IUPAC name of methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate (CID 64705069) is methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
The canonical SMILES for methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate is CCNC(C)(CC(C)n1cnc2ccccc21)C(=O)OC.
What is the InChIKey of methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
The InChIKey is PARUMEGVGIYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-18-16(3,15(20)21-4)10-12(2)19-11-17-13-8-6-7-9-14(13)19/h6-9,11-12,18H,5,10H2,1-4H3.
What are the key properties of methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate?
methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate has a molecular weight of 289.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzimidazol-1-yl)-2-(ethylamino)-2-methylpentanoate is sourced from PubChem (CID 64705069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).