N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide

C25H33N7O2 — CID 98466873

IUPACN-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide
SMILESC/C(=N\NC(=O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H33N7O2/c1-18(21-2-4-22(5-3-21)31-6-8-34-9-7-31)28-29-23(33)15-24-11-19-10-20(12-24)14-25(13-19,16-24)32-27-17-26-30-32/h2-5,17,19-20H,6-16H2,1H3,(H,29,33)/b28-18+/t19-,20-,24?,25?/m0/s1
InChIKeyMNMDAVYZWWTWFG-UIKFXZHSSA-N
MW463.59 g/mol
LogP2.74
Rot. Bonds6

About N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide

N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide (PubChem CID 98466873) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide
PubChem CID98466873
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC NameN-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide
SMILESC/C(=N\NC(=O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H33N7O2/c1-18(21-2-4-22(5-3-21)31-6-8-34-9-7-31)28-29-23(33)15-24-11-19-10-20(12-24)14-25(13-19,16-24)32-27-17-26-30-32/h2-5,17,19-20H,6-16H2,1H3,(H,29,33)/b28-18+/t19-,20-,24?,25?/m0/s1
InChIKeyMNMDAVYZWWTWFG-UIKFXZHSSA-N
XLogP2.74
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide
CID 98138161
2-(1-adamantyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 3158011
2-(1-methylpyrrol-2-yl)-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]acetamide
CID 6076209
2-(2-chlorophenoxy)-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]acetamide
CID 9255870
4-amino-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 6244951
2-(benzimidazol-1-yl)-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]acetamide
CID 9121210
4-(diethylamino)-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 7929088
N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]pyridine-2-carboxamide
CID 7937167
2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide
CID 98132763
2-[3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 46957202
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-4-nitrobenzamide
CID 3959978
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]acetamide
CID 131902137

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide (CID 98466873) is N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide is C/C(=N\NC(=O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncnn1)(C3)C2)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide?
The InChIKey is MNMDAVYZWWTWFG-UIKFXZHSSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-18(21-2-4-22(5-3-21)31-6-8-34-9-7-31)28-29-23(33)15-24-11-19-10-20(12-24)14-25(13-19,16-24)32-27-17-26-30-32/h2-5,17,19-20H,6-16H2,1H3,(H,29,33)/b28-18+/t19-,20-,24?,25?/m0/s1.
What are the key properties of N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide?
N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide has a molecular weight of 463.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 98466873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).