N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

C21H25ClN4O4 — CID 2901050

IUPACN-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C21H25ClN4O4/c1-15-3-5-17(14-18(15)22)24-21(27)16-4-6-19(20(13-16)26(28)29)23-7-2-8-25-9-11-30-12-10-25/h3-6,13-14,23H,2,7-12H2,1H3,(H,24,27)
InChIKeyIIGNJMNQHUVVPJ-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.94
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide

N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (PubChem CID 2901050) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
PubChem CID2901050
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C21H25ClN4O4/c1-15-3-5-17(14-18(15)22)24-21(27)16-4-6-19(20(13-16)26(28)29)23-7-2-8-25-9-11-30-12-10-25/h3-6,13-14,23H,2,7-12H2,1H3,(H,24,27)
InChIKeyIIGNJMNQHUVVPJ-UHFFFAOYSA-N
XLogP3.94
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.94
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-(3-fluoro-4-methylphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16194192
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-{1-[(4-chlorophenyl)methylene]-2-morpholin-4-yl-2-oxoethyl}(4-nitrophenyl)ca rboxamide
CID 5440628
2-chloro-N-[2-(morpholin-4-yl)ethyl]-5-nitrobenzamide
CID 743663
N-cyclohexyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2960102
1-(3-Chloro-4-methylphenyl)-4-(3-nitrobenzoyl)piperazine
CID 1260039
N-[2-(4-morpholinyl)phenyl]-4-nitrobenzamide
CID 887220
3-Nitro-4-{[3-(4-morpholinyl)propyl]amino}benzamide
CID 2907080
2-chloro-4-nitro-N-[2-(1-pyrrolidinyl)phenyl]benzamide
CID 891285
N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-4-nitrobenzamide
CID 1254434
N-(3-chlorophenyl)-4-{[3-(4-morpholinyl)propyl]amino}-3-nitrobenzamide
CID 2895237
N-(3-chloro-4-methylphenyl)-3-nitro-4-[(tetrahydro-2-furanylmethyl)amino]benzamide
CID 2900569

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide (CID 2901050) is N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
The InChIKey is IIGNJMNQHUVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-15-3-5-17(14-18(15)22)24-21(27)16-4-6-19(20(13-16)26(28)29)23-7-2-8-25-9-11-30-12-10-25/h3-6,13-14,23H,2,7-12H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide?
N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide has a molecular weight of 432.91 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(3-morpholin-4-ylpropylamino)-3-nitrobenzamide is sourced from PubChem (CID 2901050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).