4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile

C20H25N5O2 — CID 137275729

IUPAC4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
SMILESCN1C(=O)C(C#N)/C(=N\CC2CCCCN2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C20H25N5O2/c1-23-18(17(12-21)19(26)24(2)20(23)27)22-13-16-10-6-7-11-25(16)14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-11,13-14H2,1-2H3/b22-18+
InChIKeyRVTVAUIQQKMDGY-RELWKKBWSA-N
MW367.45 g/mol
LogP2.10
Rot. Bonds4

About 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile

4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile (PubChem CID 137275729) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
PubChem CID137275729
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile
SMILESCN1C(=O)C(C#N)/C(=N\CC2CCCCN2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C20H25N5O2/c1-23-18(17(12-21)19(26)24(2)20(23)27)22-13-16-10-6-7-11-25(16)14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-11,13-14H2,1-2H3/b22-18+
InChIKeyRVTVAUIQQKMDGY-RELWKKBWSA-N
XLogP2.10
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The IUPAC name of 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile (CID 137275729) is 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile is CN1C(=O)C(C#N)/C(=N\CC2CCCCN2Cc2ccccc2)N(C)C1=O.
What is the InChIKey of 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The InChIKey is RVTVAUIQQKMDGY-RELWKKBWSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-23-18(17(12-21)19(26)24(2)20(23)27)22-13-16-10-6-7-11-25(16)14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-11,13-14H2,1-2H3/b22-18+.
What are the key properties of 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile?
4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-2-yl)methylimino]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 137275729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).