[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C26H32N4O6 — CID 24518313

IUPAC[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C26H32N4O6/c1-19-3-2-10-29(16-19)23-9-6-21(15-24(23)30(33)34)26(32)36-18-25(31)27-22-7-4-20(5-8-22)17-28-11-13-35-14-12-28/h4-9,15,19H,2-3,10-14,16-18H2,1H3,(H,27,31)
InChIKeyHESKPKKMLFXUFE-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.46
Rot. Bonds8

About [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 24518313) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID24518313
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C26H32N4O6/c1-19-3-2-10-29(16-19)23-9-6-21(15-24(23)30(33)34)26(32)36-18-25(31)27-22-7-4-20(5-8-22)17-28-11-13-35-14-12-28/h4-9,15,19H,2-3,10-14,16-18H2,1H3,(H,27,31)
InChIKeyHESKPKKMLFXUFE-UHFFFAOYSA-N
XLogP3.46
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41039402
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5007783
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946

Frequently Asked Questions

What is the IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 24518313) is [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCCN(c2ccc(C(=O)OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is HESKPKKMLFXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-19-3-2-10-29(16-19)23-9-6-21(15-24(23)30(33)34)26(32)36-18-25(31)27-22-7-4-20(5-8-22)17-28-11-13-35-14-12-28/h4-9,15,19H,2-3,10-14,16-18H2,1H3,(H,27,31).
What are the key properties of [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 496.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 24518313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).