tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate

C20H27N3O5 — CID 70820607

IUPACtert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate
SMILESCCOC(=O)CCNC(=O)CCc1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O5/c1-5-27-18(25)12-13-21-17(24)11-10-16-22-14-8-6-7-9-15(14)23(16)19(26)28-20(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,21,24)
InChIKeyIWUUIMLZZGQBSY-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate

tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate (PubChem CID 70820607) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate
PubChem CID70820607
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate
SMILESCCOC(=O)CCNC(=O)CCc1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O5/c1-5-27-18(25)12-13-21-17(24)11-10-16-22-14-8-6-7-9-15(14)23(16)19(26)28-20(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,21,24)
InChIKeyIWUUIMLZZGQBSY-UHFFFAOYSA-N
XLogP2.82
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl N-[3-[2-(2-methylbenzimidazol-1-yl)ethylamino]-3-oxopropyl]carbamate
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2-methylbutan-2-yl 2-methylbenzimidazole-1-carboxylate
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ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
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ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate (CID 70820607) is tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate is CCOC(=O)CCNC(=O)CCc1nc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate?
The InChIKey is IWUUIMLZZGQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-27-18(25)12-13-21-17(24)11-10-16-22-14-8-6-7-9-15(14)23(16)19(26)28-20(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate?
tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 70820607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).