N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide

C20H26N2O2 — CID 3139332

IUPACN'-(3-phenylpropanoyl)adamantane-1-carbohydrazide
SMILESO=C(CCc1ccccc1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O2/c23-18(7-6-14-4-2-1-3-5-14)21-22-19(24)20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-13H2,(H,21,23)(H,22,24)
InChIKeyOHTIRPAQTNPAII-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.98
Rot. Bonds4

About N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide

N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide (PubChem CID 3139332) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-phenylpropanoyl)adamantane-1-carbohydrazide
PubChem CID3139332
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC NameN'-(3-phenylpropanoyl)adamantane-1-carbohydrazide
SMILESO=C(CCc1ccccc1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26N2O2/c23-18(7-6-14-4-2-1-3-5-14)21-22-19(24)20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-13H2,(H,21,23)(H,22,24)
InChIKeyOHTIRPAQTNPAII-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide?
The IUPAC name of N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide (CID 3139332) is N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide.
What is the SMILES notation for N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide?
The canonical SMILES for N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide is O=C(CCc1ccccc1)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide?
The InChIKey is OHTIRPAQTNPAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-18(7-6-14-4-2-1-3-5-14)21-22-19(24)20-11-15-8-16(12-20)10-17(9-15)13-20/h1-5,15-17H,6-13H2,(H,21,23)(H,22,24).
What are the key properties of N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide?
N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide has a molecular weight of 326.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-phenylpropanoyl)adamantane-1-carbohydrazide is sourced from PubChem (CID 3139332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).