(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate

C21H20ClN3O4 — CID 166189139

IUPAC(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate
SMILESCOc1ccc(COC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-28-19-6-5-15(11-18(19)22)13-29-21(27)16-3-2-4-17(12-16)24-20(26)7-9-25-10-8-23-14-25/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,24,26)
InChIKeyJOSUSUNXJANLJY-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.93
Rot. Bonds8

About (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate

(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate (PubChem CID 166189139) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate
PubChem CID166189139
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate
SMILESCOc1ccc(COC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-28-19-6-5-15(11-18(19)22)13-29-21(27)16-3-2-4-17(12-16)24-20(26)7-9-25-10-8-23-14-25/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,24,26)
InChIKeyJOSUSUNXJANLJY-UHFFFAOYSA-N
XLogP3.93
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-(3-chloro-4-methoxyphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922042
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide
CID 55986679
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-imidazol-1-ylpropanamide
CID 55985930

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate?
The IUPAC name of (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate (CID 166189139) is (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate?
The canonical SMILES for (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate is COc1ccc(COC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate?
The InChIKey is JOSUSUNXJANLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-28-19-6-5-15(11-18(19)22)13-29-21(27)16-3-2-4-17(12-16)24-20(26)7-9-25-10-8-23-14-25/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,24,26).
What are the key properties of (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate?
(3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate has a molecular weight of 413.86 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)methyl 3-(3-imidazol-1-ylpropanoylamino)benzoate is sourced from PubChem (CID 166189139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).