2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide

C21H26ClN3O4 — CID 18438675

IUPAC2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(=O)n(CCO)n2)ccc1Cl
InChIInChI=1S/C21H26ClN3O4/c22-17-6-5-15(18-7-8-19(27)25(24-18)11-12-26)13-16(17)20(28)23-14-21(29)9-3-1-2-4-10-21/h5-8,13,26,29H,1-4,9-12,14H2,(H,23,28)
InChIKeyVXKMSJFVGUSMPI-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.37
Rot. Bonds6

About 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide (PubChem CID 18438675) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide
PubChem CID18438675
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(=O)n(CCO)n2)ccc1Cl
InChIInChI=1S/C21H26ClN3O4/c22-17-6-5-15(18-7-8-19(27)25(24-18)11-12-26)13-16(17)20(28)23-14-21(29)9-3-1-2-4-10-21/h5-8,13,26,29H,1-4,9-12,14H2,(H,23,28)
InChIKeyVXKMSJFVGUSMPI-UHFFFAOYSA-N
XLogP2.37
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3-amino-2-hydroxypropyl)-5-methylpyrazol-3-yl]-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide;hydrochloride
CID 69053496
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]benzamide
CID 69059309
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-(5-methylpyrazin-2-yl)benzamide
CID 46887562
2-chloro-5-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 58818168
2-amino-N-[(1-hydroxycycloheptyl)methyl]-5-[2-(2-hydroxyethyl)pyrazol-3-yl]benzamide
CID 89097129
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464
2-chloro-N-[(1-hydroxycyclohexyl)methyl]furan-3-carboxamide
CID 106686927
2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 111459554
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 11744510
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-4-methylbenzamide
CID 106509758
3-chloro-N-[(1-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 66483576
4-amino-2-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 65103472

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide (CID 18438675) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide is O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(=O)n(CCO)n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
The InChIKey is VXKMSJFVGUSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c22-17-6-5-15(18-7-8-19(27)25(24-18)11-12-26)13-16(17)20(28)23-14-21(29)9-3-1-2-4-10-21/h5-8,13,26,29H,1-4,9-12,14H2,(H,23,28).
What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide?
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide has a molecular weight of 419.91 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[1-(2-hydroxyethyl)-6-oxopyridazin-3-yl]benzamide is sourced from PubChem (CID 18438675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).