3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile

C18H16N4O2 — CID 154843184

IUPAC3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(C3CC(=O)NC(=O)N3)cc2)c1
InChIInChI=1S/C18H16N4O2/c19-10-12-2-1-3-13(8-12)11-20-15-6-4-14(5-7-15)16-9-17(23)22-18(24)21-16/h1-8,16,20H,9,11H2,(H2,21,22,23,24)
InChIKeyNYIWMLGZIJTJIK-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.44
Rot. Bonds4

About 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile

3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile (PubChem CID 154843184) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile
PubChem CID154843184
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(C3CC(=O)NC(=O)N3)cc2)c1
InChIInChI=1S/C18H16N4O2/c19-10-12-2-1-3-13(8-12)11-20-15-6-4-14(5-7-15)16-9-17(23)22-18(24)21-16/h1-8,16,20H,9,11H2,(H2,21,22,23,24)
InChIKeyNYIWMLGZIJTJIK-UHFFFAOYSA-N
XLogP2.44
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[(3-chlorophenyl)methylamino]phenyl]-1,3-diazinane-2,4-dione
CID 154843183
3-[(4-iodoanilino)methyl]benzonitrile
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3-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]benzonitrile
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2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
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3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
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3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
CID 78840350
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
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3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile (CID 154843184) is 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile is N#Cc1cccc(CNc2ccc(C3CC(=O)NC(=O)N3)cc2)c1.
What is the InChIKey of 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile?
The InChIKey is NYIWMLGZIJTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c19-10-12-2-1-3-13(8-12)11-20-15-6-4-14(5-7-15)16-9-17(23)22-18(24)21-16/h1-8,16,20H,9,11H2,(H2,21,22,23,24).
What are the key properties of 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile?
3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dioxo-1,3-diazinan-4-yl)anilino]methyl]benzonitrile is sourced from PubChem (CID 154843184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).