1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium

C22H32N3O2+ — CID 7494662

IUPAC1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H31N3O2/c26-21(15-23-22-12-16-9-17(13-22)11-18(10-16)14-22)24-19-1-3-20(4-2-19)25-5-7-27-8-6-25/h1-4,16-18,23H,5-15H2,(H,24,26)/p+1
InChIKeyLJDZOUDRQWCSET-UHFFFAOYSA-O
MW370.52 g/mol
LogP1.99
Rot. Bonds5

About 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium

1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium (PubChem CID 7494662) has the molecular formula C22H32N3O2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
PubChem CID7494662
Molecular FormulaC22H32N3O2+
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H31N3O2/c26-21(15-23-22-12-16-9-17(13-22)11-18(10-16)14-22)24-19-1-3-20(4-2-19)25-5-7-27-8-6-25/h1-4,16-18,23H,5-15H2,(H,24,26)/p+1
InChIKeyLJDZOUDRQWCSET-UHFFFAOYSA-O
XLogP1.99
TPSA58.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-morpholin-4-ylphenyl)acetamide
CID 3158011
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7970991
3-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 61252883
1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
CID 7536745
3-hydroxy-N-(4-morpholin-4-ylphenyl)adamantane-1-carboxamide
CID 4835232
2-(1-adamantyl)-N-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 17335040
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
2-(ethylamino)-N-(4-morpholin-4-ylphenyl)acetamide;dihydrochloride
CID 20847919
2-(1-adamantyl)-N-[4-(4-butanoylpiperazin-1-yl)phenyl]acetamide
CID 3250438
2-amino-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 61253868

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium (CID 7494662) is 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium is O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
The InChIKey is LJDZOUDRQWCSET-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O2/c26-21(15-23-22-12-16-9-17(13-22)11-18(10-16)14-22)24-19-1-3-20(4-2-19)25-5-7-27-8-6-25/h1-4,16-18,23H,5-15H2,(H,24,26)/p+1.
What are the key properties of 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium?
1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium has a molecular weight of 370.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 7494662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).