4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide

C29H43N3O3 — CID 92654587

IUPAC4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H43N3O3/c1-20(2)26(28(34)30-8-3-9-32-10-12-35-13-11-32)31-27(33)24-4-6-25(7-5-24)29-17-21-14-22(18-29)16-23(15-21)19-29/h4-7,20-23,26H,3,8-19H2,1-2H3,(H,30,34)(H,31,33)/t21?,22?,23?,26-,29?/m1/s1
InChIKeyZULRTHAIHZDBNG-BSPLKQFDSA-N
MW481.68 g/mol
LogP3.75
Rot. Bonds9

About 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide

4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide (PubChem CID 92654587) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide
PubChem CID92654587
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Name4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C29H43N3O3/c1-20(2)26(28(34)30-8-3-9-32-10-12-35-13-11-32)31-27(33)24-4-6-25(7-5-24)29-17-21-14-22(18-29)16-23(15-21)19-29/h4-7,20-23,26H,3,8-19H2,1-2H3,(H,30,34)(H,31,33)/t21?,22?,23?,26-,29?/m1/s1
InChIKeyZULRTHAIHZDBNG-BSPLKQFDSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654595
4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 46505966
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
4-chloro-N-[3-methyl-1-[3-(4-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 46523639
ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 46505965
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55660238
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
N'-[1-(1-adamantyl)ethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 108509047
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide (CID 92654587) is 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is ZULRTHAIHZDBNG-BSPLKQFDSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-20(2)26(28(34)30-8-3-9-32-10-12-35-13-11-32)31-27(33)24-4-6-25(7-5-24)29-17-21-14-22(18-29)16-23(15-21)19-29/h4-7,20-23,26H,3,8-19H2,1-2H3,(H,30,34)(H,31,33)/t21?,22?,23?,26-,29?/m1/s1.
What are the key properties of 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide?
4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 481.68 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 92654587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).