N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide

C23H31N3O4 — CID 8638102

IUPACN-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCCOc1ccc(C(=O)NNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O4/c1-2-30-19-5-3-18(4-6-19)21(28)26-25-20(27)7-8-24-22(29)23-12-15-9-16(13-23)11-17(10-15)14-23/h3-6,15-17H,2,7-14H2,1H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyYIJJTHZJUDKICT-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.57
Rot. Bonds7

About N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 8638102) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID8638102
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCCOc1ccc(C(=O)NNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O4/c1-2-30-19-5-3-18(4-6-19)21(28)26-25-20(27)7-8-24-22(29)23-12-15-9-16(13-23)11-17(10-15)14-23/h3-6,15-17H,2,7-14H2,1H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyYIJJTHZJUDKICT-UHFFFAOYSA-N
XLogP2.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 30870609
N-[4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutyl]adamantane-1-carboxamide
CID 9020837
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190589
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]-2-methylbenzamide
CID 9086478
1-(1-adamantyl)-2-(4-ethoxyphenyl)ethane-1,2-dione
CID 69109478
N-[4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39756465
ethyl 4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanoate
CID 9086442
N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 39048961
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide (CID 8638102) is N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide is CCOc1ccc(C(=O)NNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is YIJJTHZJUDKICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-2-30-19-5-3-18(4-6-19)21(28)26-25-20(27)7-8-24-22(29)23-12-15-9-16(13-23)11-17(10-15)14-23/h3-6,15-17H,2,7-14H2,1H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 8638102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).