2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide

C21H28ClN3O5 — CID 22041617

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CC(O)CO)c2=O)ccc1Cl
InChIInChI=1S/C21H28ClN3O5/c22-18-8-7-15(25-10-9-24(21(25)30)12-16(27)13-26)11-17(18)20(29)23-19(28)14-5-3-1-2-4-6-14/h7-11,14,16,19,26-28H,1-6,12-13H2,(H,23,29)
InChIKeyJKSYNZNMZYQZKP-UHFFFAOYSA-N
MW437.92 g/mol
LogP1.66
Rot. Bonds7

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide (PubChem CID 22041617) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide
PubChem CID22041617
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CC(O)CO)c2=O)ccc1Cl
InChIInChI=1S/C21H28ClN3O5/c22-18-8-7-15(25-10-9-24(21(25)30)12-16(27)13-26)11-17(18)20(29)23-19(28)14-5-3-1-2-4-6-14/h7-11,14,16,19,26-28H,1-6,12-13H2,(H,23,29)
InChIKeyJKSYNZNMZYQZKP-UHFFFAOYSA-N
XLogP1.66
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide (CID 22041617) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-n2ccn(CC(O)CO)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide?
The InChIKey is JKSYNZNMZYQZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O5/c22-18-8-7-15(25-10-9-24(21(25)30)12-16(27)13-26)11-17(18)20(29)23-19(28)14-5-3-1-2-4-6-14/h7-11,14,16,19,26-28H,1-6,12-13H2,(H,23,29).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide has a molecular weight of 437.92 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2,3-dihydroxypropyl)-2-oxoimidazol-1-yl]benzamide is sourced from PubChem (CID 22041617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).