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

C21H32N4O3 — CID 58638720

IUPACtert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCNCCC(=O)N(C)CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-15-13-23-19(25)17-8-6-16(7-9-17)11-14-24(5)18(26)10-12-22-4/h6-9,22H,10-15H2,1-5H3
InChIKeyXDTCRTLIGBTNLG-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.29
Rot. Bonds7

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

tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 58638720) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID58638720
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCNCCC(=O)N(C)CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-15-13-23-19(25)17-8-6-16(7-9-17)11-14-24(5)18(26)10-12-22-4/h6-9,22H,10-15H2,1-5H3
InChIKeyXDTCRTLIGBTNLG-UHFFFAOYSA-N
XLogP2.29
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 58638720) is tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CNCCC(=O)N(C)CCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is XDTCRTLIGBTNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-15-13-23-19(25)17-8-6-16(7-9-17)11-14-24(5)18(26)10-12-22-4/h6-9,22H,10-15H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[methyl-[3-(methylamino)propanoyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 58638720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).