N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide

C23H29ClN4O4 — CID 6036793

IUPACN-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O4/c1-16(2)13-27(14-17(3)4)22-10-7-20(28(30)31)11-18(22)12-25-26-23(29)15-32-21-8-5-19(24)6-9-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,29)/b25-12-
InChIKeyQXHLSHIBJSRUGP-ROTLSHHCSA-N
MW460.96 g/mol
LogP4.90
Rot. Bonds11

About N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide

N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide (PubChem CID 6036793) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
PubChem CID6036793
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC NameN-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O4/c1-16(2)13-27(14-17(3)4)22-10-7-20(28(30)31)11-18(22)12-25-26-23(29)15-32-21-8-5-19(24)6-9-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,29)/b25-12-
InChIKeyQXHLSHIBJSRUGP-ROTLSHHCSA-N
XLogP4.90
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.90
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'}

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Related Compounds

N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(2-bromophenoxy)acetamide
CID 4234942
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5235001
N-[[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
CID 5012211
N-[(Z)-[2-[butyl(ethyl)amino]-5-nitrophenyl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6069398
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 96881501
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
CID 46501614
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 136824462

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide (CID 6036793) is N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide is CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
The InChIKey is QXHLSHIBJSRUGP-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-16(2)13-27(14-17(3)4)22-10-7-20(28(30)31)11-18(22)12-25-26-23(29)15-32-21-8-5-19(24)6-9-21/h5-12,16-17H,13-15H2,1-4H3,(H,26,29)/b25-12-.
What are the key properties of N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide?
N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide has a molecular weight of 460.96 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 6036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).