1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide

C24H21Cl2N3O6 — CID 3710842

IUPAC1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
SMILESO=C(NCCOc1ccccc1Cl)c1cc(C(=O)NCCOc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H21Cl2N3O6/c25-19-5-1-3-7-21(19)34-11-9-27-23(30)16-13-17(15-18(14-16)29(32)33)24(31)28-10-12-35-22-8-4-2-6-20(22)26/h1-8,13-15H,9-12H2,(H,27,30)(H,28,31)
InChIKeyLMHHUDFCDWBFOS-UHFFFAOYSA-N
MW518.35 g/mol
LogP4.52
Rot. Bonds11

About 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide

1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 3710842) has the molecular formula C24H21Cl2N3O6 and a molecular weight of 518.35 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
PubChem CID3710842
Molecular FormulaC24H21Cl2N3O6
Molecular Weight518.35 g/mol
Exact Mass517.08
IUPAC Name1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
SMILESO=C(NCCOc1ccccc1Cl)c1cc(C(=O)NCCOc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C24H21Cl2N3O6/c25-19-5-1-3-7-21(19)34-11-9-27-23(30)16-13-17(15-18(14-16)29(32)33)24(31)28-10-12-35-22-8-4-2-6-20(22)26/h1-8,13-15H,9-12H2,(H,27,30)(H,28,31)
InChIKeyLMHHUDFCDWBFOS-UHFFFAOYSA-N
XLogP4.52
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069
3,4-dichloro-N-[2-(2-chlorophenoxy)ethyl]benzamide
CID 113099351
N-[2-(2-chlorophenoxy)ethyl]-4-fluorobenzamide
CID 99711043
ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
CID 24517769
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
N-[2-(2-chlorophenoxy)ethyl]-5-methylfuran-3-carboxamide
CID 3150911
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
N-[2-(2-chlorophenoxy)ethyl]-6-methoxynaphthalene-2-carboxamide
CID 5302938
5-nitro-1-N,3-N-bis[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzene-1,3-dicarboxamide
CID 3900364
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide (CID 3710842) is 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide is O=C(NCCOc1ccccc1Cl)c1cc(C(=O)NCCOc2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is LMHHUDFCDWBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O6/c25-19-5-1-3-7-21(19)34-11-9-27-23(30)16-13-17(15-18(14-16)29(32)33)24(31)28-10-12-35-22-8-4-2-6-20(22)26/h1-8,13-15H,9-12H2,(H,27,30)(H,28,31).
What are the key properties of 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 518.35 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 3710842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).