benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate

C20H24N2O5 — CID 18180237

IUPACbenzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
SMILESCCN(CC)CCOc1cc([N+](=O)[O-])ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O5/c1-3-21(4-2)12-13-26-19-14-17(22(24)25)10-11-18(19)20(23)27-15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3
InChIKeyIUAKDAXTVYPJRL-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.67
Rot. Bonds10

About benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate

benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate (PubChem CID 18180237) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
PubChem CID18180237
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namebenzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
SMILESCCN(CC)CCOc1cc([N+](=O)[O-])ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24N2O5/c1-3-21(4-2)12-13-26-19-14-17(22(24)25)10-11-18(19)20(23)27-15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3
InChIKeyIUAKDAXTVYPJRL-UHFFFAOYSA-N
XLogP3.67
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.67
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

benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
benzyl 2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-nitrobenzoate
CID 54123792
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
N-[2-(2,5-dinitrophenoxy)ethyl]-N-ethylaniline
CID 11131353
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate?
The IUPAC name of benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate (CID 18180237) is benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate.
What is the SMILES notation for benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate?
The canonical SMILES for benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate is CCN(CC)CCOc1cc([N+](=O)[O-])ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate?
The InChIKey is IUAKDAXTVYPJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-3-21(4-2)12-13-26-19-14-17(22(24)25)10-11-18(19)20(23)27-15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3.
What are the key properties of benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate?
benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate has a molecular weight of 372.42 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate is sourced from PubChem (CID 18180237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).