tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C28H38N4O3 — CID 58638744

IUPACtert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(CCC(=O)N(C)CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C28H38N4O3/c1-28(2,3)35-27(34)32-20-17-29-26(32)24-13-11-22(12-14-24)15-19-31(5)25(33)16-18-30(4)21-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3
InChIKeyHGBSSYFPPFZJHG-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 58638744) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID58638744
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nametert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(CCC(=O)N(C)CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)Cc1ccccc1
InChIInChI=1S/C28H38N4O3/c1-28(2,3)35-27(34)32-20-17-29-26(32)24-13-11-22(12-14-24)15-19-31(5)25(33)16-18-30(4)21-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3
InChIKeyHGBSSYFPPFZJHG-UHFFFAOYSA-N
XLogP4.21
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 91298291
tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 69449418
tert-butyl 2-[4-[[5-[cyclopropyl-(2,3-dichlorophenyl)sulfonylamino]pentanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 90736687
tert-butyl N-methyl-N-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]ethyl]carbamate
CID 58393204
tert-butyl 2-[4-[[methyl-[2-[2-[methyl-(3-methylphenyl)sulfonylamino]ethoxy]acetyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 90856072
tert-butyl 2-[4-[[4-[(2,3-dichlorophenyl)sulfonylmethylamino]butanoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 91502693
methyl-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]ethyl]carbamic acid
CID 67217571
tert-butyl 2-[4-[[[2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 90977451
tert-butyl 2-[4-[[4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]but-2-enoyl-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
CID 91118913
tert-butyl 2-(3-hydroxyphenyl)-4,5-dihydroimidazole-1-carboxylate
CID 86589912
2-[4-[[[2-[2-[(2,3-dichlorophenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
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tert-butyl 2-(6-hydroxynaphthalen-2-yl)-4,5-dihydroimidazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 58638744) is tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(CCC(=O)N(C)CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is HGBSSYFPPFZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-28(2,3)35-27(34)32-20-17-29-26(32)24-13-11-22(12-14-24)15-19-31(5)25(33)16-18-30(4)21-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[2-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 4.21, 9 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-[3-[benzyl(methyl)amino]propanoyl-methylamino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 58638744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).