3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C21H29N3O2 — CID 135456359

IUPAC3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCC1CCC(NC(=O)CC(C)(C)Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H29N3O2/c1-14-8-10-15(11-9-14)22-19(25)13-21(2,3)12-18-23-17-7-5-4-6-16(17)20(26)24-18/h4-7,14-15H,8-13H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyTZICAIJAWXTEJT-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.58
Rot. Bonds5

About 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide

3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 135456359) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID135456359
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCC1CCC(NC(=O)CC(C)(C)Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H29N3O2/c1-14-8-10-15(11-9-14)22-19(25)13-21(2,3)12-18-23-17-7-5-4-6-16(17)20(26)24-18/h4-7,14-15H,8-13H2,1-3H3,(H,22,25)(H,23,24,26)
InChIKeyTZICAIJAWXTEJT-UHFFFAOYSA-N
XLogP3.58
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 135456359) is 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide is CC1CCC(NC(=O)CC(C)(C)Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is TZICAIJAWXTEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14-8-10-15(11-9-14)22-19(25)13-21(2,3)12-18-23-17-7-5-4-6-16(17)20(26)24-18/h4-7,14-15H,8-13H2,1-3H3,(H,22,25)(H,23,24,26).
What are the key properties of 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 355.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methylcyclohexyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 135456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).