N-(1-phenylbutylideneamino)adamantane-1-carboxamide

C21H28N2O — CID 4275129

IUPACN-(1-phenylbutylideneamino)adamantane-1-carboxamide
SMILESCCCC(=NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H28N2O/c1-2-6-19(18-7-4-3-5-8-18)22-23-20(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h3-5,7-8,15-17H,2,6,9-14H2,1H3,(H,23,24)
InChIKeyMFXRSCYHZZBNCP-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.52
Rot. Bonds5

About N-(1-phenylbutylideneamino)adamantane-1-carboxamide

N-(1-phenylbutylideneamino)adamantane-1-carboxamide (PubChem CID 4275129) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N-(1-phenylbutylideneamino)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1-phenylbutylideneamino)adamantane-1-carboxamide
PubChem CID4275129
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN-(1-phenylbutylideneamino)adamantane-1-carboxamide
SMILESCCCC(=NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H28N2O/c1-2-6-19(18-7-4-3-5-8-18)22-23-20(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h3-5,7-8,15-17H,2,6,9-14H2,1H3,(H,23,24)
InChIKeyMFXRSCYHZZBNCP-UHFFFAOYSA-N
XLogP4.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.52
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-(1-phenylbutylideneamino)adamantane-1-carboxamide?
The IUPAC name of N-(1-phenylbutylideneamino)adamantane-1-carboxamide (CID 4275129) is N-(1-phenylbutylideneamino)adamantane-1-carboxamide.
What is the SMILES notation for N-(1-phenylbutylideneamino)adamantane-1-carboxamide?
The canonical SMILES for N-(1-phenylbutylideneamino)adamantane-1-carboxamide is CCCC(=NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of N-(1-phenylbutylideneamino)adamantane-1-carboxamide?
The InChIKey is MFXRSCYHZZBNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-2-6-19(18-7-4-3-5-8-18)22-23-20(24)21-12-15-9-16(13-21)11-17(10-15)14-21/h3-5,7-8,15-17H,2,6,9-14H2,1H3,(H,23,24).
What are the key properties of N-(1-phenylbutylideneamino)adamantane-1-carboxamide?
N-(1-phenylbutylideneamino)adamantane-1-carboxamide has a molecular weight of 324.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutylideneamino)adamantane-1-carboxamide is sourced from PubChem (CID 4275129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).