N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide

C28H41N3O5 — CID 26717033

IUPACN-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H41N3O5/c1-3-35-24-15-23(31-7-9-34-10-8-31)25(36-4-2)14-22(24)30-26(32)5-6-29-27(33)28-16-19-11-20(17-28)13-21(12-19)18-28/h14-15,19-21H,3-13,16-18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyIBCCKEHTOJNNAO-UHFFFAOYSA-N
MW499.65 g/mol
LogP3.98
Rot. Bonds10

About N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide

N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 26717033) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
PubChem CID26717033
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC NameN-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H41N3O5/c1-3-35-24-15-23(31-7-9-34-10-8-31)25(36-4-2)14-22(24)30-26(32)5-6-29-27(33)28-16-19-11-20(17-28)13-21(12-19)18-28/h14-15,19-21H,3-13,16-18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyIBCCKEHTOJNNAO-UHFFFAOYSA-N
XLogP3.98
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 4877971
(5R,7R)-3-acetamido-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)adamantane-1-carboxamide
CID 98393155
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 18209443
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26663462
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16615520
4-(4-chlorophenyl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-4-oxobutanamide
CID 26664489
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
2-[cyclohexyl(ethyl)amino]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3447844
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide (CID 26717033) is N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is IBCCKEHTOJNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-3-35-24-15-23(31-7-9-34-10-8-31)25(36-4-2)14-22(24)30-26(32)5-6-29-27(33)28-16-19-11-20(17-28)13-21(12-19)18-28/h14-15,19-21H,3-13,16-18H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 499.65 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 26717033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).