N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

C20H23ClN4O4 — CID 2895237

IUPACN-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN4O4/c21-16-3-1-4-17(14-16)23-20(26)15-5-6-18(19(13-15)25(27)28)22-7-2-8-24-9-11-29-12-10-24/h1,3-6,13-14,22H,2,7-12H2,(H,23,26)
InChIKeyIUOQCIANQHJADN-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.63
Rot. Bonds8

About N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (PubChem CID 2895237) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
PubChem CID2895237
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC NameN-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23ClN4O4/c21-16-3-1-4-17(14-16)23-20(26)15-5-6-18(19(13-15)25(27)28)22-7-2-8-24-9-11-29-12-10-24/h1,3-6,13-14,22H,2,7-12H2,(H,23,26)
InChIKeyIUOQCIANQHJADN-UHFFFAOYSA-N
XLogP3.63
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The IUPAC name of N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (CID 2895237) is N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is O=C(Nc1cccc(Cl)c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The InChIKey is IUOQCIANQHJADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c21-16-3-1-4-17(14-16)23-20(26)15-5-6-18(19(13-15)25(27)28)22-7-2-8-24-9-11-29-12-10-24/h1,3-6,13-14,22H,2,7-12H2,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide has a molecular weight of 418.88 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 2895237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).