tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C25H31N3O4 — CID 58638692

IUPACtert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-17-15-26-22(28)21-12-10-19(11-13-21)14-16-27(4)23(29)31-18-20-8-6-5-7-9-20/h5-13H,14-18H2,1-4H3
InChIKeyWPQFKRXPRDDHDF-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 58638692) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID58638692
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-17-15-26-22(28)21-12-10-19(11-13-21)14-16-27(4)23(29)31-18-20-8-6-5-7-9-20/h5-13H,14-18H2,1-4H3
InChIKeyWPQFKRXPRDDHDF-UHFFFAOYSA-N
XLogP4.49
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 58638692) is tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is WPQFKRXPRDDHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(30)28-17-15-26-22(28)21-12-10-19(11-13-21)14-16-27(4)23(29)31-18-20-8-6-5-7-9-20/h5-13H,14-18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 58638692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).