N-(2-adamantylideneamino)-4-tert-butylbenzamide

C21H28N2O — CID 4251492

IUPACN-(2-adamantylideneamino)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H28N2O/c1-21(2,3)18-6-4-15(5-7-18)20(24)23-22-19-16-9-13-8-14(11-16)12-17(19)10-13/h4-7,13-14,16-17H,8-12H2,1-3H3,(H,23,24)/b22-19-
InChIKeyOQQAMLPDWMCMLU-QOCHGBHMSA-N
MW324.47 g/mol
LogP4.53
Rot. Bonds2

About N-(2-adamantylideneamino)-4-tert-butylbenzamide

N-(2-adamantylideneamino)-4-tert-butylbenzamide (PubChem CID 4251492) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-4-tert-butylbenzamide
PubChem CID4251492
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN-(2-adamantylideneamino)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H28N2O/c1-21(2,3)18-6-4-15(5-7-18)20(24)23-22-19-16-9-13-8-14(11-16)12-17(19)10-13/h4-7,13-14,16-17H,8-12H2,1-3H3,(H,23,24)/b22-19-
InChIKeyOQQAMLPDWMCMLU-QOCHGBHMSA-N
XLogP4.53
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-adamantylideneamino)-4-tert-butylbenzamide?
The IUPAC name of N-(2-adamantylideneamino)-4-tert-butylbenzamide (CID 4251492) is N-(2-adamantylideneamino)-4-tert-butylbenzamide.
What is the SMILES notation for N-(2-adamantylideneamino)-4-tert-butylbenzamide?
The canonical SMILES for N-(2-adamantylideneamino)-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of N-(2-adamantylideneamino)-4-tert-butylbenzamide?
The InChIKey is OQQAMLPDWMCMLU-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H28N2O/c1-21(2,3)18-6-4-15(5-7-18)20(24)23-22-19-16-9-13-8-14(11-16)12-17(19)10-13/h4-7,13-14,16-17H,8-12H2,1-3H3,(H,23,24)/b22-19-.
What are the key properties of N-(2-adamantylideneamino)-4-tert-butylbenzamide?
N-(2-adamantylideneamino)-4-tert-butylbenzamide has a molecular weight of 324.47 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-4-tert-butylbenzamide is sourced from PubChem (CID 4251492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).