2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate

C21H29N5O5 — CID 2834676

IUPAC2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate
SMILESCN(C)CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N.O.O=C(O)C(=O)O
InChIInChI=1S/C19H25N5.C2H2O4.H2O/c1-22(2)12-13-24(15-16-8-6-5-7-9-16)19-17(14-20)18(23(3)4)10-11-21-19;3-1(4)2(5)6;/h5-11H,12-13,15H2,1-4H3;(H,3,4)(H,5,6);1H2
InChIKeyLFVUNCBBLBQWMN-UHFFFAOYSA-N
MW431.49 g/mol
LogP0.92
Rot. Bonds7

About 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate

2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate (PubChem CID 2834676) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate.

Molecular Properties

Compound Name2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate
PubChem CID2834676
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate
SMILESCN(C)CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N.O.O=C(O)C(=O)O
InChIInChI=1S/C19H25N5.C2H2O4.H2O/c1-22(2)12-13-24(15-16-8-6-5-7-9-16)19-17(14-20)18(23(3)4)10-11-21-19;3-1(4)2(5)6;/h5-11H,12-13,15H2,1-4H3;(H,3,4)(H,5,6);1H2
InChIKeyLFVUNCBBLBQWMN-UHFFFAOYSA-N
XLogP0.92
TPSA152.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate?
The IUPAC name of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate (CID 2834676) is 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate.
What is the SMILES notation for 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate?
The canonical SMILES for 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate is CN(C)CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N.O.O=C(O)C(=O)O.
What is the InChIKey of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate?
The InChIKey is LFVUNCBBLBQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5.C2H2O4.H2O/c1-22(2)12-13-24(15-16-8-6-5-7-9-16)19-17(14-20)18(23(3)4)10-11-21-19;3-1(4)2(5)6;/h5-11H,12-13,15H2,1-4H3;(H,3,4)(H,5,6);1H2.
What are the key properties of 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate?
2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate has a molecular weight of 431.49 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile;oxalic acid;hydrate is sourced from PubChem (CID 2834676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).