[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C20H29N3O5 — CID 42965316

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N3O5/c1-14(2)15(3)21-19(24)13-28-20(25)16-8-9-17(18(12-16)23(26)27)22-10-6-4-5-7-11-22/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,21,24)
InChIKeyLLHAUFQOWFXOPK-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.29
Rot. Bonds7

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 42965316) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID42965316
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N3O5/c1-14(2)15(3)21-19(24)13-28-20(25)16-8-9-17(18(12-16)23(26)27)22-10-6-4-5-7-11-22/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,21,24)
InChIKeyLLHAUFQOWFXOPK-UHFFFAOYSA-N
XLogP3.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.29
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

[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 18073992
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378846
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014191
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 42965316) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is CC(C)C(C)NC(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is LLHAUFQOWFXOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-14(2)15(3)21-19(24)13-28-20(25)16-8-9-17(18(12-16)23(26)27)22-10-6-4-5-7-11-22/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,21,24).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 391.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 42965316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).