tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

C17H19ClN4O4 — CID 16746624

IUPACtert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O4/c1-17(2,3)26-12(23)8-19-15(24)13-14(21-9-20-13)16(25)22-11-6-4-10(18)5-7-11/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,21)(H,22,25)
InChIKeyNUHNBOBCXDYEON-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.39
Rot. Bonds5

About tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (PubChem CID 16746624) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
PubChem CID16746624
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Nametert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O4/c1-17(2,3)26-12(23)8-19-15(24)13-14(21-9-20-13)16(25)22-11-6-4-10(18)5-7-11/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,21)(H,22,25)
InChIKeyNUHNBOBCXDYEON-UHFFFAOYSA-N
XLogP2.39
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (CID 16746624) is tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The InChIKey is NUHNBOBCXDYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-17(2,3)26-12(23)8-19-15(24)13-14(21-9-20-13)16(25)22-11-6-4-10(18)5-7-11/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,21)(H,22,25).
What are the key properties of tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate has a molecular weight of 378.82 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(4-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 16746624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).