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

C24H29N3O4 — CID 57342164

IUPACtert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-24(2,3)31-23(29)27-15-14-25-21(27)20-12-10-18(11-13-20)16-26(4)22(28)30-17-19-8-6-5-7-9-19/h5-13H,14-17H2,1-4H3
InChIKeyIDJYAIKWZXUGQL-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.45
Rot. Bonds5

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

tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 57342164) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID57342164
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nametert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-24(2,3)31-23(29)27-15-14-25-21(27)20-12-10-18(11-13-20)16-26(4)22(28)30-17-19-8-6-5-7-9-19/h5-13H,14-17H2,1-4H3
InChIKeyIDJYAIKWZXUGQL-UHFFFAOYSA-N
XLogP4.45
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.45
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-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 57342164) is tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is IDJYAIKWZXUGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-24(2,3)31-23(29)27-15-14-25-21(27)20-12-10-18(11-13-20)16-26(4)22(28)30-17-19-8-6-5-7-9-19/h5-13H,14-17H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 57342164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).