methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate

C18H23N3O3 — CID 21086171

IUPACmethyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(=O)OC)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C18H23N3O3/c1-4-8-21(9-5-2)17(22)14-10-13(16-19-6-7-20-16)11-15(12-14)18(23)24-3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyPCPHVWPINDSWBV-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.13
Rot. Bonds7

About methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate

methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate (PubChem CID 21086171) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate
PubChem CID21086171
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate
SMILESCCCN(CCC)C(=O)c1cc(C(=O)OC)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C18H23N3O3/c1-4-8-21(9-5-2)17(22)14-10-13(16-19-6-7-20-16)11-15(12-14)18(23)24-3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyPCPHVWPINDSWBV-UHFFFAOYSA-N
XLogP3.13
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate?
The IUPAC name of methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate (CID 21086171) is methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate is CCCN(CCC)C(=O)c1cc(C(=O)OC)cc(-c2ncc[nH]2)c1.
What is the InChIKey of methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate?
The InChIKey is PCPHVWPINDSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-8-21(9-5-2)17(22)14-10-13(16-19-6-7-20-16)11-15(12-14)18(23)24-3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate?
methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dipropylcarbamoyl)-5-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 21086171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).