[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C18H25N3O6 — CID 2390931

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6/c1-11(2)20(12(3)4)16(22)10-27-17(23)9-19-18(24)14-6-7-15(21(25)26)13(5)8-14/h6-8,11-12H,9-10H2,1-5H3,(H,19,24)
InChIKeyOTCMOCJZHNULAC-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.82
Rot. Bonds8

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2390931) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID2390931
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6/c1-11(2)20(12(3)4)16(22)10-27-17(23)9-19-18(24)14-6-7-15(21(25)26)13(5)8-14/h6-8,11-12H,9-10H2,1-5H3,(H,19,24)
InChIKeyOTCMOCJZHNULAC-UHFFFAOYSA-N
XLogP1.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.82
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 (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
4-Nitrohippuric acid
CID 17549
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
(3-Methyl-4-nitrophenyl)(morpholin-4-yl)methanone
CID 777806
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
Ethyl 2-[tert-butyl(2-nitrobenzoyl)amino]acetate
CID 2807560
3-methyl-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 803386
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[18F]Mfnbmb
CID 44236873
N-[2-(cyclohex-1-en-1-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 790942
2-(4-Nitrophenyl)-2-oxoethyl 2-(2-phenylacetamido)acetate
CID 1612523
[2-(Azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380591

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2390931) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)N(C(C)C)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is OTCMOCJZHNULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-11(2)20(12(3)4)16(22)10-27-17(23)9-19-18(24)14-6-7-15(21(25)26)13(5)8-14/h6-8,11-12H,9-10H2,1-5H3,(H,19,24).
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 379.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2390931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).