N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide

C24H34N2O4 — CID 16557267

IUPACN-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESCCOc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C24H34N2O4/c1-3-29-20-6-5-19(12-21(20)30-4-2)26-22(27)7-8-25-23(28)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyOGFZAVSZDGPYNR-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.15
Rot. Bonds9

About N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide

N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 16557267) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
PubChem CID16557267
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC NameN-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESCCOc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OCC
InChIInChI=1S/C24H34N2O4/c1-3-29-20-6-5-19(12-21(20)30-4-2)26-22(27)7-8-25-23(28)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyOGFZAVSZDGPYNR-UHFFFAOYSA-N
XLogP4.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxy-3-fluorophenyl)adamantane-1-carboxamide
CID 60538227
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
CID 36825652
S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56529953
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 26717033
N-[3-oxo-3-(3-sulfamoylanilino)propyl]adamantane-1-carboxamide
CID 8574726
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 8638102
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide (CID 16557267) is N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide is CCOc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OCC.
What is the InChIKey of N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is OGFZAVSZDGPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-3-29-20-6-5-19(12-21(20)30-4-2)26-22(27)7-8-25-23(28)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-6,12,16-18H,3-4,7-11,13-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide?
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 16557267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).