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

C23H33ClN4O4 — CID 22041708

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide
SMILESCN(C)CC(O)Cn1ccn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C23H33ClN4O4/c1-26(2)14-18(29)15-27-11-12-28(23(27)32)17-9-10-20(24)19(13-17)22(31)25-21(30)16-7-5-3-4-6-8-16/h9-13,16,18,21,29-30H,3-8,14-15H2,1-2H3,(H,25,31)
InChIKeyVKRLJZQVQVHLNJ-UHFFFAOYSA-N
MW464.99 g/mol
LogP2.23
Rot. Bonds8

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

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide (PubChem CID 22041708) has the molecular formula C23H33ClN4O4 and a molecular weight of 464.99 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide
PubChem CID22041708
Molecular FormulaC23H33ClN4O4
Molecular Weight464.99 g/mol
Exact Mass464.22
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide
SMILESCN(C)CC(O)Cn1ccn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O
InChIInChI=1S/C23H33ClN4O4/c1-26(2)14-18(29)15-27-11-12-28(23(27)32)17-9-10-20(24)19(13-17)22(31)25-21(30)16-7-5-3-4-6-8-16/h9-13,16,18,21,29-30H,3-8,14-15H2,1-2H3,(H,25,31)
InChIKeyVKRLJZQVQVHLNJ-UHFFFAOYSA-N
XLogP2.23
TPSA99.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(cyanomethyl)-4-methyl-2-oxoimidazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide;2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-(2-hydroxyethyl)-2-oxoimidazol-1-yl]benzamide
CID 87965573
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267537
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(dimethylamino)-2-oxoethyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzamide
CID 22041652
2-chloro-5-[4-(cyanomethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[cycloheptyl(hydroxy)methyl]benzamide
CID 22041704
2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide
CID 135714879
2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267530
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(methylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267492
5-[4-(2-amino-2-oxoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2-chloro-N-[cycloheptyl(hydroxy)methyl]benzamide
CID 22267538
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-[2-(ethylamino)-2-oxoethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267493
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(2-methylpyrazol-3-yl)benzamide
CID 69054063
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267540
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 18438628

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide (CID 22041708) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide is CN(C)CC(O)Cn1ccn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide?
The InChIKey is VKRLJZQVQVHLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O4/c1-26(2)14-18(29)15-27-11-12-28(23(27)32)17-9-10-20(24)19(13-17)22(31)25-21(30)16-7-5-3-4-6-8-16/h9-13,16,18,21,29-30H,3-8,14-15H2,1-2H3,(H,25,31).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide has a molecular weight of 464.99 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 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-[3-(dimethylamino)-2-hydroxypropyl]-2-oxoimidazol-1-yl]benzamide is sourced from PubChem (CID 22041708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).