2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide

C20H22BrN5O3 — CID 4982686

IUPAC2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)c(Br)c1
InChIInChI=1S/C20H22BrN5O3/c1-14-4-6-18(17(21)10-14)22-13-20(27)24-23-12-15-11-16(26(28)29)5-7-19(15)25-8-2-3-9-25/h4-7,10-12,22H,2-3,8-9,13H2,1H3,(H,24,27)
InChIKeyJSRXHBFXTNATIJ-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.83
Rot. Bonds7

About 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide

2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide (PubChem CID 4982686) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
PubChem CID4982686
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Name2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)c(Br)c1
InChIInChI=1S/C20H22BrN5O3/c1-14-4-6-18(17(21)10-14)22-13-20(27)24-23-12-15-11-16(26(28)29)5-7-19(15)25-8-2-3-9-25/h4-7,10-12,22H,2-3,8-9,13H2,1H3,(H,24,27)
InChIKeyJSRXHBFXTNATIJ-UHFFFAOYSA-N
XLogP3.83
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
2-(2,4-dimethylanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4630446
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
3-(4-methylphenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126126118
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 94837768

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide (CID 4982686) is 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide is Cc1ccc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
The InChIKey is JSRXHBFXTNATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-14-4-6-18(17(21)10-14)22-13-20(27)24-23-12-15-11-16(26(28)29)5-7-19(15)25-8-2-3-9-25/h4-7,10-12,22H,2-3,8-9,13H2,1H3,(H,24,27).
What are the key properties of 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide has a molecular weight of 460.33 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4982686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).