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

C21H28ClN3O4 — CID 22041615

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide
SMILESCOCCn1ccn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C21H28ClN3O4/c1-29-13-12-24-10-11-25(21(24)28)16-8-9-18(22)17(14-16)20(27)23-19(26)15-6-4-2-3-5-7-15/h8-11,14-15,19,26H,2-7,12-13H2,1H3,(H,23,27)
InChIKeyPDMWUMCTCOALTD-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.96
Rot. Bonds7

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

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide (PubChem CID 22041615) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide
PubChem CID22041615
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide
SMILESCOCCn1ccn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C21H28ClN3O4/c1-29-13-12-24-10-11-25(21(24)28)16-8-9-18(22)17(14-16)20(27)23-19(26)15-6-4-2-3-5-7-15/h8-11,14-15,19,26H,2-7,12-13H2,1H3,(H,23,27)
InChIKeyPDMWUMCTCOALTD-UHFFFAOYSA-N
XLogP2.96
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyethyl)-2-oxoimidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide (CID 22041615) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide is COCCn1ccn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide?
The InChIKey is PDMWUMCTCOALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-29-13-12-24-10-11-25(21(24)28)16-8-9-18(22)17(14-16)20(27)23-19(26)15-6-4-2-3-5-7-15/h8-11,14-15,19,26H,2-7,12-13H2,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide has a molecular weight of 421.93 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-methoxyethyl)-2-oxoimidazol-1-yl]benzamide is sourced from PubChem (CID 22041615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).