N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide

C24H34N2O3 — CID 44590744

IUPACN-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(OCCCN2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N2O3/c27-23(24-15-18-11-19(16-24)13-20(12-18)17-24)25-21-3-1-4-22(14-21)29-8-2-5-26-6-9-28-10-7-26/h1,3-4,14,18-20H,2,5-13,15-17H2,(H,25,27)
InChIKeyZJRNSOVTLOHNKX-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.94
Rot. Bonds7

About N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide

N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide (PubChem CID 44590744) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide
PubChem CID44590744
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC NameN-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(OCCCN2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N2O3/c27-23(24-15-18-11-19(16-24)13-20(12-18)17-24)25-21-3-1-4-22(14-21)29-8-2-5-26-6-9-28-10-7-26/h1,3-4,14,18-20H,2,5-13,15-17H2,(H,25,27)
InChIKeyZJRNSOVTLOHNKX-UHFFFAOYSA-N
XLogP3.94
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide (CID 44590744) is N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide is O=C(Nc1cccc(OCCCN2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide?
The InChIKey is ZJRNSOVTLOHNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c27-23(24-15-18-11-19(16-24)13-20(12-18)17-24)25-21-3-1-4-22(14-21)29-8-2-5-26-6-9-28-10-7-26/h1,3-4,14,18-20H,2,5-13,15-17H2,(H,25,27).
What are the key properties of N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide?
N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-morpholin-4-ylpropoxy)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 44590744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).