N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide

C23H29BrN4O4 — CID 4234942

IUPACN-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=NNC(=O)COc1ccccc1Br
InChIInChI=1S/C23H29BrN4O4/c1-16(2)13-27(14-17(3)4)21-10-9-19(28(30)31)11-18(21)12-25-26-23(29)15-32-22-8-6-5-7-20(22)24/h5-12,16-17H,13-15H2,1-4H3,(H,26,29)
InChIKeyICGXOPCETWVMKE-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.00
Rot. Bonds11

About N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide

N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide (PubChem CID 4234942) has the molecular formula C23H29BrN4O4 and a molecular weight of 505.41 g/mol. Its IUPAC name is N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide
PubChem CID4234942
Molecular FormulaC23H29BrN4O4
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC NameN-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=NNC(=O)COc1ccccc1Br
InChIInChI=1S/C23H29BrN4O4/c1-16(2)13-27(14-17(3)4)21-10-9-19(28(30)31)11-18(21)12-25-26-23(29)15-32-22-8-6-5-7-20(22)24/h5-12,16-17H,13-15H2,1-4H3,(H,26,29)
InChIKeyICGXOPCETWVMKE-UHFFFAOYSA-N
XLogP5.00
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
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'}

Analyze N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6036793
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
CID 46501614
N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
CID 5012211
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316822
N-[(Z)-[2-[butyl(ethyl)amino]-5-nitrophenyl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6069398
2-(2-bromophenoxy)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 6083444
2-(2-bromo-4-nitrophenoxy)-N-[(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 3714973
2-(2-bromophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135541771
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 4052966
2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzamide
CID 3481888

Frequently Asked Questions

What is the IUPAC name of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide?
The IUPAC name of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide (CID 4234942) is N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide.
What is the SMILES notation for N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide?
The canonical SMILES for N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide is CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=NNC(=O)COc1ccccc1Br.
What is the InChIKey of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide?
The InChIKey is ICGXOPCETWVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O4/c1-16(2)13-27(14-17(3)4)21-10-9-19(28(30)31)11-18(21)12-25-26-23(29)15-32-22-8-6-5-7-20(22)24/h5-12,16-17H,13-15H2,1-4H3,(H,26,29).
What are the key properties of N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide?
N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide has a molecular weight of 505.41 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide is sourced from PubChem (CID 4234942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).