5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile

C18H23N3O3 — CID 167785709

IUPAC5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C(=O)NCC(CC(C)(C)C)C2=O)cc1C#N
InChIInChI=1S/C18H23N3O3/c1-18(2,3)8-14-10-20-17(23)21(16(14)22)11-12-5-6-15(24-4)13(7-12)9-19/h5-7,14H,8,10-11H2,1-4H3,(H,20,23)
InChIKeyUCEXIHIZESSUBF-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.67
Rot. Bonds4

About 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile

5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 167785709) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID167785709
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C(=O)NCC(CC(C)(C)C)C2=O)cc1C#N
InChIInChI=1S/C18H23N3O3/c1-18(2,3)8-14-10-20-17(23)21(16(14)22)11-12-5-6-15(24-4)13(7-12)9-19/h5-7,14H,8,10-11H2,1-4H3,(H,20,23)
InChIKeyUCEXIHIZESSUBF-UHFFFAOYSA-N
XLogP2.67
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344315
5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 99697015
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
CID 79096075
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344224
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile (CID 167785709) is 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile is COc1ccc(CN2C(=O)NCC(CC(C)(C)C)C2=O)cc1C#N.
What is the InChIKey of 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is UCEXIHIZESSUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)8-14-10-20-17(23)21(16(14)22)11-12-5-6-15(24-4)13(7-12)9-19/h5-7,14H,8,10-11H2,1-4H3,(H,20,23).
What are the key properties of 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile?
5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 329.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 167785709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).