tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate

C29H38N4O4 — CID 58906613

About tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate (PubChem CID 58906613) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate
• PubChem CID: 58906613
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate
• SMILES: CN(CCNC1CCC(n2ccn(-c3ccc(Oc4ccccc4)cc3)c2=O)CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38N4O4/c1-29(2,3)37-28(35)31(4)19-18-30-22-10-12-23(13-11-22)32-20-21-33(27(32)34)24-14-16-26(17-15-24)36-25-8-6-5-7-9-25/h5-9,14-17,20-23,30H,10-13,18-19H2,1-4H3
• InChIKey: IQGLMOPDOUPDMG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate (CID 58906613) is tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate is CN(CCNC1CCC(n2ccn(-c3ccc(Oc4ccccc4)cc3)c2=O)CC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate?

The InChIKey is IQGLMOPDOUPDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-29(2,3)37-28(35)31(4)19-18-30-22-10-12-23(13-11-22)32-20-21-33(27(32)34)24-14-16-26(17-15-24)36-25-8-6-5-7-9-25/h5-9,14-17,20-23,30H,10-13,18-19H2,1-4H3.

What are the key properties of tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]amino]ethyl]carbamate is sourced from PubChem (CID 58906613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).