4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide

C18H25N5O5 — CID 4591216

IUPAC4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide
SMILESCC(CC(=O)NCCN1CCOCC1)=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N5O5/c1-13-3-4-15(12-16(13)23(26)27)18(25)21-20-14(2)11-17(24)19-5-6-22-7-9-28-10-8-22/h3-4,12H,5-11H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyMVOFDSQBRQVTOY-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.85
Rot. Bonds8

About 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide

4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide (PubChem CID 4591216) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide
PubChem CID4591216
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide
SMILESCC(CC(=O)NCCN1CCOCC1)=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N5O5/c1-13-3-4-15(12-16(13)23(26)27)18(25)21-20-14(2)11-17(24)19-5-6-22-7-9-28-10-8-22/h3-4,12H,5-11H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyMVOFDSQBRQVTOY-UHFFFAOYSA-N
XLogP0.85
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
CID 18823022
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
CID 4097722
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
CID 29196462
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
2,3,4-trifluoro-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 110316989
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide (CID 4591216) is 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide is CC(CC(=O)NCCN1CCOCC1)=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide?
The InChIKey is MVOFDSQBRQVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-13-3-4-15(12-16(13)23(26)27)18(25)21-20-14(2)11-17(24)19-5-6-22-7-9-28-10-8-22/h3-4,12H,5-11H2,1-2H3,(H,19,24)(H,21,25).
What are the key properties of 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide?
4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide has a molecular weight of 391.43 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-(2-morpholin-4-ylethylamino)-4-oxobutan-2-ylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 4591216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).