N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide

C21H31N3O5 — CID 93199723

IUPACN-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
SMILESCOCCNC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)COC)CC1
InChIInChI=1S/C21H31N3O5/c1-15-4-6-17(7-5-15)20(26)23-19(21(27)22-10-13-28-2)16-8-11-24(12-9-16)18(25)14-29-3/h4-7,16,19H,8-14H2,1-3H3,(H,22,27)(H,23,26)/t19-/m1/s1
InChIKeyJHFJPCKIOHODDV-LJQANCHMSA-N
MW405.50 g/mol
LogP0.74
Rot. Bonds9

About N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide

N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide (PubChem CID 93199723) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
PubChem CID93199723
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC NameN-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
SMILESCOCCNC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)COC)CC1
InChIInChI=1S/C21H31N3O5/c1-15-4-6-17(7-5-15)20(26)23-19(21(27)22-10-13-28-2)16-8-11-24(12-9-16)18(25)14-29-3/h4-7,16,19H,8-14H2,1-3H3,(H,22,27)(H,23,26)/t19-/m1/s1
InChIKeyJHFJPCKIOHODDV-LJQANCHMSA-N
XLogP0.74
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199700
4-[(1R)-2-(2-methoxyethylamino)-1-[(4-methylbenzoyl)amino]-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200107
N-[1-(1-benzoylpiperidin-4-yl)-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 46020448
N-[1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 42840222
4-fluoro-N-[2-(2-methoxyethylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]benzamide
CID 46016071
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 93197583
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199469
4-methyl-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46020427
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93199468
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019487
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46020733
N-[(1R)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93199300

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide (CID 93199723) is N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide is COCCNC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)COC)CC1.
What is the InChIKey of N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide?
The InChIKey is JHFJPCKIOHODDV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-15-4-6-17(7-5-15)20(26)23-19(21(27)22-10-13-28-2)16-8-11-24(12-9-16)18(25)14-29-3/h4-7,16,19H,8-14H2,1-3H3,(H,22,27)(H,23,26)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide?
N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide has a molecular weight of 405.50 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 93199723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).