N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

C28H30N4O4 — CID 24636170

IUPACN-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESN#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C28H30N4O4/c29-15-18-1-3-22(4-2-18)23-5-7-24(8-6-23)36-17-26(34)32-31-25(33)16-30-27(35)28-12-19-9-20(13-28)11-21(10-19)14-28/h1-8,19-21H,9-14,16-17H2,(H,30,35)(H,31,33)(H,32,34)
InChIKeyKSSAVZPOOLLFNU-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.08
Rot. Bonds7

About N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 24636170) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID24636170
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESN#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C28H30N4O4/c29-15-18-1-3-22(4-2-18)23-5-7-24(8-6-23)36-17-26(34)32-31-25(33)16-30-27(35)28-12-19-9-20(13-28)11-21(10-19)14-28/h1-8,19-21H,9-14,16-17H2,(H,30,35)(H,31,33)(H,32,34)
InChIKeyKSSAVZPOOLLFNU-UHFFFAOYSA-N
XLogP3.08
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (CID 24636170) is N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is N#Cc1ccc(-c2ccc(OCC(=O)NNC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is KSSAVZPOOLLFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c29-15-18-1-3-22(4-2-18)23-5-7-24(8-6-23)36-17-26(34)32-31-25(33)16-30-27(35)28-12-19-9-20(13-28)11-21(10-19)14-28/h1-8,19-21H,9-14,16-17H2,(H,30,35)(H,31,33)(H,32,34).
What are the key properties of N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 24636170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).