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'}

Analyze N-(1-phenylbutylideneamino)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2,2-diphenyl-N-[(Z)-1-phenylbutylideneamino]cyclopropane-1-carboxamide
CID 7452244
trans-(1S,2S)-2-phenyl-N-(1-phenylbutylideneamino)cyclopropane-1-carboxamide
CID 7224859
N-[1-(1-adamantyl)ethylideneamino]benzamide
CID 4099751
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]adamantane-1-carboxamide
CID 136776131
N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
2-methyl-N-[(Z)-1-phenylbutylideneamino]benzamide
CID 6520046
N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
N-[(Z)-[(3E,5E)-6-phenylhexa-3,5-dien-2-ylidene]amino]adamantane-1-carboxamide
CID 6025045
4-amino-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6392052
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
(1R)-N-[1-(4-methylphenyl)butylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 129438757
N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
CID 18528037

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).