3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C20H28N4O2 — CID 90720877

IUPAC3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCNC(CC(C)C)C(=O)N1CC=C(NOCc2cccc(C#N)c2)CC1
InChIInChI=1S/C20H28N4O2/c1-15(2)11-19(22-3)20(25)24-9-7-18(8-10-24)23-26-14-17-6-4-5-16(12-17)13-21/h4-7,12,15,19,22-23H,8-11,14H2,1-3H3
InChIKeyNMXZRLZLELJRLT-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.33
Rot. Bonds8

About 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90720877) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90720877
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESCNC(CC(C)C)C(=O)N1CC=C(NOCc2cccc(C#N)c2)CC1
InChIInChI=1S/C20H28N4O2/c1-15(2)11-19(22-3)20(25)24-9-7-18(8-10-24)23-26-14-17-6-4-5-16(12-17)13-21/h4-7,12,15,19,22-23H,8-11,14H2,1-3H3
InChIKeyNMXZRLZLELJRLT-UHFFFAOYSA-N
XLogP2.33
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90720877) is 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is CNC(CC(C)C)C(=O)N1CC=C(NOCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is NMXZRLZLELJRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)11-19(22-3)20(25)24-9-7-18(8-10-24)23-26-14-17-6-4-5-16(12-17)13-21/h4-7,12,15,19,22-23H,8-11,14H2,1-3H3.
What are the key properties of 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 356.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[4-methyl-2-(methylamino)pentanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90720877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).