N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide

C23H32N2O4 — CID 6372762

IUPACN-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide
SMILESCC/C(=N/NC(=O)c1cc(OC)c(OC)c(OC)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O4/c1-5-20(23-11-14-6-15(12-23)8-16(7-14)13-23)24-25-22(26)17-9-18(27-2)21(29-4)19(10-17)28-3/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,25,26)/b24-20-
InChIKeyDCPISBMRCIMAFZ-GFMRDNFCSA-N
MW400.52 g/mol
LogP4.42
Rot. Bonds7

About N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide

N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 6372762) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID6372762
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide
SMILESCC/C(=N/NC(=O)c1cc(OC)c(OC)c(OC)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O4/c1-5-20(23-11-14-6-15(12-23)8-16(7-14)13-23)24-25-22(26)17-9-18(27-2)21(29-4)19(10-17)28-3/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,25,26)/b24-20-
InChIKeyDCPISBMRCIMAFZ-GFMRDNFCSA-N
XLogP4.42
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide (CID 6372762) is N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide is CC/C(=N/NC(=O)c1cc(OC)c(OC)c(OC)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is DCPISBMRCIMAFZ-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-5-20(23-11-14-6-15(12-23)8-16(7-14)13-23)24-25-22(26)17-9-18(27-2)21(29-4)19(10-17)28-3/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,25,26)/b24-20-.
What are the key properties of N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide?
N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 400.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-adamantyl)propylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 6372762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).