3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

C28H42N4O3 — CID 175632118

IUPAC3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1ccc(OC2CCN(CCCCC3CCCCC3)CC2)cc1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C28H42N4O3/c1-30-25-19-22(10-11-23(25)27(29)24-12-13-26(33)31-28(24)34)35-21-14-17-32(18-15-21)16-6-5-9-20-7-3-2-4-8-20/h10-11,19-21,24,29-30H,2-9,12-18H2,1H3,(H,31,33,34)/b29-27-
InChIKeySZYNGXZLFYQNHP-OHYPFYFLSA-N
MW482.67 g/mol
LogP4.74
Rot. Bonds10

About 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 175632118) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
PubChem CID175632118
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1ccc(OC2CCN(CCCCC3CCCCC3)CC2)cc1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C28H42N4O3/c1-30-25-19-22(10-11-23(25)27(29)24-12-13-26(33)31-28(24)34)35-21-14-17-32(18-15-21)16-6-5-9-20-7-3-2-4-8-20/h10-11,19-21,24,29-30H,2-9,12-18H2,1H3,(H,31,33,34)/b29-27-
InChIKeySZYNGXZLFYQNHP-OHYPFYFLSA-N
XLogP4.74
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (CID 175632118) is 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1ccc(OC2CCN(CCCCC3CCCCC3)CC2)cc1NC)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The InChIKey is SZYNGXZLFYQNHP-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-30-25-19-22(10-11-23(25)27(29)24-12-13-26(33)31-28(24)34)35-21-14-17-32(18-15-21)16-6-5-9-20-7-3-2-4-8-20/h10-11,19-21,24,29-30H,2-9,12-18H2,1H3,(H,31,33,34)/b29-27-.
What are the key properties of 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 482.67 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 175632118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).