tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate

C29H39N3O5 — CID 163683302

IUPACtert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN1CCOCC1.CC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C18H18N2O2.C11H21NO3/c1-18(2,3)22-17(21)20-15-12-8-7-11-14(15)19-16(20)13-9-5-4-6-10-13;1-11(2,3)10(13)15-9-6-12-4-7-14-8-5-12/h4-12H,1-3H3;4-9H2,1-3H3
InChIKeyJMQQCEDOHBQQLI-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate

tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate (PubChem CID 163683302) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
PubChem CID163683302
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nametert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCN1CCOCC1.CC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C18H18N2O2.C11H21NO3/c1-18(2,3)22-17(21)20-15-12-8-7-11-14(15)19-16(20)13-9-5-4-6-10-13;1-11(2,3)10(13)15-9-6-12-4-7-14-8-5-12/h4-12H,1-3H3;4-9H2,1-3H3
InChIKeyJMQQCEDOHBQQLI-UHFFFAOYSA-N
XLogP5.39
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate (CID 163683302) is tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCN1CCOCC1.CC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate?
The InChIKey is JMQQCEDOHBQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.C11H21NO3/c1-18(2,3)22-17(21)20-15-12-8-7-11-14(15)19-16(20)13-9-5-4-6-10-13;1-11(2,3)10(13)15-9-6-12-4-7-14-8-5-12/h4-12H,1-3H3;4-9H2,1-3H3.
What are the key properties of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate?
tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate has a molecular weight of 509.65 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-morpholin-4-ylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).