[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C21H25N3O5 — CID 7684561

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C21H25N3O5/c1-5-15-6-8-16(9-7-15)14(2)22-20(25)13-29-21(26)18-12-17(24(27)28)10-11-19(18)23(3)4/h6-12,14H,5,13H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyONPAQRLIHPCBQU-AWEZNQCLSA-N
MW399.45 g/mol
LogP3.26
Rot. Bonds8

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684561) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684561
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1
InChIInChI=1S/C21H25N3O5/c1-5-15-6-8-16(9-7-15)14(2)22-20(25)13-29-21(26)18-12-17(24(27)28)10-11-19(18)23(3)4/h6-12,14H,5,13H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyONPAQRLIHPCBQU-AWEZNQCLSA-N
XLogP3.26
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752008
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684953
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684927
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684561) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is CCc1ccc([C@H](C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N(C)C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is ONPAQRLIHPCBQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-5-15-6-8-16(9-7-15)14(2)22-20(25)13-29-21(26)18-12-17(24(27)28)10-11-19(18)23(3)4/h6-12,14H,5,13H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 399.45 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).