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

C18H18ClN3O4 — CID 8933513

IUPACN-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c19-15-5-1-13(2-6-15)9-11-20-17(23)10-12-21-18(24)14-3-7-16(8-4-14)22(25)26/h1-8H,9-12H2,(H,20,23)(H,21,24)
InChIKeyKTRSIOKROPMRNI-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.73
Rot. Bonds8

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

N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 8933513) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID8933513
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c19-15-5-1-13(2-6-15)9-11-20-17(23)10-12-21-18(24)14-3-7-16(8-4-14)22(25)26/h1-8H,9-12H2,(H,20,23)(H,21,24)
InChIKeyKTRSIOKROPMRNI-UHFFFAOYSA-N
XLogP2.73
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide (CID 8933513) is N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is KTRSIOKROPMRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-15-5-1-13(2-6-15)9-11-20-17(23)10-12-21-18(24)14-3-7-16(8-4-14)22(25)26/h1-8H,9-12H2,(H,20,23)(H,21,24).
What are the key properties of N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 375.81 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 8933513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).