[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

C16H20ClN3O6 — CID 9202842

IUPAC[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCCN(CC)C(=O)CN(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H20ClN3O6/c1-4-19(5-2)14(21)9-18(3)15(22)10-26-16(23)12-7-6-11(20(24)25)8-13(12)17/h6-8H,4-5,9-10H2,1-3H3
InChIKeyOKLCRZRESWAVTR-UHFFFAOYSA-N
MW385.80 g/mol
LogP1.73
Rot. Bonds8

About [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate

[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (PubChem CID 9202842) has the molecular formula C16H20ClN3O6 and a molecular weight of 385.80 g/mol. Its IUPAC name is [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
PubChem CID9202842
Molecular FormulaC16H20ClN3O6
Molecular Weight385.80 g/mol
Exact Mass385.10
IUPAC Name[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
SMILESCCN(CC)C(=O)CN(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H20ClN3O6/c1-4-19(5-2)14(21)9-18(3)15(22)10-26-16(23)12-7-6-11(20(24)25)8-13(12)17/h6-8H,4-5,9-10H2,1-3H3
InChIKeyOKLCRZRESWAVTR-UHFFFAOYSA-N
XLogP1.73
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 51.73
H-Bond Donors ≤ 50
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-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 8512677
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 55307102
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 104928075

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate (CID 9202842) is [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is CCN(CC)C(=O)CN(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is OKLCRZRESWAVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O6/c1-4-19(5-2)14(21)9-18(3)15(22)10-26-16(23)12-7-6-11(20(24)25)8-13(12)17/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate?
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 385.80 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 9202842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).