[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C19H25N3O6 — CID 2519776

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O6/c1-13-10-14(8-9-16(13)22(26)27)19(25)20-11-18(24)28-12-17(23)21(2)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,20,25)
InChIKeyAIFNOOIGEQQURX-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.97
Rot. Bonds7

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 2519776) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID2519776
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O6/c1-13-10-14(8-9-16(13)22(26)27)19(25)20-11-18(24)28-12-17(23)21(2)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,20,25)
InChIKeyAIFNOOIGEQQURX-UHFFFAOYSA-N
XLogP1.97
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.97
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
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
(3-Methyl-4-nitrophenyl)(morpholin-4-yl)methanone
CID 777806
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-(4-Nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
CID 2300528
[2-(Azepan-1-yl)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380591
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380601
Methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
CID 2914519

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 2519776) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is AIFNOOIGEQQURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-13-10-14(8-9-16(13)22(26)27)19(25)20-11-18(24)28-12-17(23)21(2)15-6-4-3-5-7-15/h8-10,15H,3-7,11-12H2,1-2H3,(H,20,25).
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 391.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2519776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).