3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide

C18H19BrN4O3 — CID 4052966

IUPAC3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C=NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H19BrN4O3/c1-3-22(4-2)17-9-8-16(23(25)26)11-14(17)12-20-21-18(24)13-6-5-7-15(19)10-13/h5-12H,3-4H2,1-2H3,(H,21,24)
InChIKeyROPYBPIZBSRWBI-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.97
Rot. Bonds7

About 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide

3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide (PubChem CID 4052966) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
PubChem CID4052966
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C=NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H19BrN4O3/c1-3-22(4-2)17-9-8-16(23(25)26)11-14(17)12-20-21-18(24)13-6-5-7-15(19)10-13/h5-12H,3-4H2,1-2H3,(H,21,24)
InChIKeyROPYBPIZBSRWBI-UHFFFAOYSA-N
XLogP3.97
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126003341
N-[(E)-[2-[butyl(ethyl)amino]-5-nitrophenyl]methylideneamino]pyridine-3-carboxamide
CID 46501939
N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 126003279
3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061358
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
3-bromo-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]benzamide
CID 71951588
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]acetamide
CID 126002124
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
2-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135582503

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide (CID 4052966) is 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide is CCN(CC)c1ccc([N+](=O)[O-])cc1C=NNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide?
The InChIKey is ROPYBPIZBSRWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-3-22(4-2)17-9-8-16(23(25)26)11-14(17)12-20-21-18(24)13-6-5-7-15(19)10-13/h5-12H,3-4H2,1-2H3,(H,21,24).
What are the key properties of 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide?
3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide has a molecular weight of 419.28 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 4052966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).