2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C22H29ClN4O4 — CID 54586397

IUPAC2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C22H29ClN4O4/c1-15(2)13-26-19(28)12-25-27(21(26)30)16-7-8-18(23)17(11-16)20(29)24-14-22(31)9-5-3-4-6-10-22/h7-8,11-12,15,31H,3-6,9-10,13-14H2,1-2H3,(H,24,29)
InChIKeyQNLZWZWRHWSHBM-UHFFFAOYSA-N
MW448.95 g/mol
LogP2.52
Rot. Bonds6

About 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 54586397) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID54586397
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC Name2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESCC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O
InChIInChI=1S/C22H29ClN4O4/c1-15(2)13-26-19(28)12-25-27(21(26)30)16-7-8-18(23)17(11-16)20(29)24-14-22(31)9-5-3-4-6-10-22/h7-8,11-12,15,31H,3-6,9-10,13-14H2,1-2H3,(H,24,29)
InChIKeyQNLZWZWRHWSHBM-UHFFFAOYSA-N
XLogP2.52
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 54586397) is 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is CC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O.
What is the InChIKey of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is QNLZWZWRHWSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-15(2)13-26-19(28)12-25-27(21(26)30)16-7-8-18(23)17(11-16)20(29)24-14-22(31)9-5-3-4-6-10-22/h7-8,11-12,15,31H,3-6,9-10,13-14H2,1-2H3,(H,24,29).
What are the key properties of 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 448.95 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 54586397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).