N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide

C18H17Cl2N3O4 — CID 9246410

IUPACN-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O4/c19-14-4-1-12(16(20)11-14)7-9-21-17(24)8-10-22-18(25)13-2-5-15(6-3-13)23(26)27/h1-6,11H,7-10H2,(H,21,24)(H,22,25)
InChIKeyHGMLYDCMEIZCEG-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.38
Rot. Bonds8

About N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 9246410) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID9246410
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC NameN-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O4/c19-14-4-1-12(16(20)11-14)7-9-21-17(24)8-10-22-18(25)13-2-5-15(6-3-13)23(26)27/h1-6,11H,7-10H2,(H,21,24)(H,22,25)
InChIKeyHGMLYDCMEIZCEG-UHFFFAOYSA-N
XLogP3.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-[4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 46650943
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 24641172
N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9269435
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
N-[2-(2,4-dichlorophenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 4796120
3-(4-acetylanilino)-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 109033422

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide (CID 9246410) is N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is HGMLYDCMEIZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c19-14-4-1-12(16(20)11-14)7-9-21-17(24)8-10-22-18(25)13-2-5-15(6-3-13)23(26)27/h1-6,11H,7-10H2,(H,21,24)(H,22,25).
What are the key properties of N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 410.26 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 9246410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).