[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

C26H31N3O5 — CID 4840219

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC3CCCc4ccccc43)cc2[N+](=O)[O-])C1
InChIInChI=1S/C26H31N3O5/c1-17-12-18(2)15-28(14-17)23-11-10-20(13-24(23)29(32)33)26(31)34-16-25(30)27-22-9-5-7-19-6-3-4-8-21(19)22/h3-4,6,8,10-11,13,17-18,22H,5,7,9,12,14-16H2,1-2H3,(H,27,30)
InChIKeyVLTGEVJITMKZCE-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.43
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 4840219) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID4840219
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC3CCCc4ccccc43)cc2[N+](=O)[O-])C1
InChIInChI=1S/C26H31N3O5/c1-17-12-18(2)15-28(14-17)23-11-10-20(13-24(23)29(32)33)26(31)34-16-25(30)27-22-9-5-7-19-6-3-4-8-21(19)22/h3-4,6,8,10-11,13,17-18,22H,5,7,9,12,14-16H2,1-2H3,(H,27,30)
InChIKeyVLTGEVJITMKZCE-UHFFFAOYSA-N
XLogP4.43
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Ethyl 4-[(2-methoxyethyl)amino]-3-nitrobenzoate
CID 16003602
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CID 3447737
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
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[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(carbamoylamino)benzoate
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CID 3434588
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CID 3934235
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4299626
[2-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4567422
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (CID 4840219) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is CC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC3CCCc4ccccc43)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is VLTGEVJITMKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17-12-18(2)15-28(14-17)23-11-10-20(13-24(23)29(32)33)26(31)34-16-25(30)27-22-9-5-7-19-6-3-4-8-21(19)22/h3-4,6,8,10-11,13,17-18,22H,5,7,9,12,14-16H2,1-2H3,(H,27,30).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 465.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 4840219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).