N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide

C18H19Cl2N3O4 — CID 24514903

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NC(C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19Cl2N3O4/c1-11(14-5-4-13(19)10-15(14)20)22-18(24)12-3-6-16(21-7-8-27-2)17(9-12)23(25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,24)
InChIKeyHZDAPDRCFBXFTB-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.45
Rot. Bonds8

About N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide

N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 24514903) has the molecular formula C18H19Cl2N3O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID24514903
Molecular FormulaC18H19Cl2N3O4
Molecular Weight412.27 g/mol
Exact Mass411.08
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NC(C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19Cl2N3O4/c1-11(14-5-4-13(19)10-15(14)20)22-18(24)12-3-6-16(21-7-8-27-2)17(9-12)23(25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,24)
InChIKeyHZDAPDRCFBXFTB-UHFFFAOYSA-N
XLogP4.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-(2-methoxyethylamino)-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 24515082
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 25355685
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562561

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 24514903) is N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide is COCCNc1ccc(C(=O)NC(C)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is HZDAPDRCFBXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4/c1-11(14-5-4-13(19)10-15(14)20)22-18(24)12-3-6-16(21-7-8-27-2)17(9-12)23(25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 412.27 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 24514903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).