N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide

C24H32N4O5 — CID 5235001

IUPACN-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NN=Cc2ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H32N4O5/c1-17(2)14-27(15-18(3)4)22-11-6-19(12-23(22)28(30)31)13-25-26-24(29)16-33-21-9-7-20(32-5)8-10-21/h6-13,17-18H,14-16H2,1-5H3,(H,26,29)
InChIKeyDWDVYOYYUALXHW-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.25
Rot. Bonds12

About N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide

N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide (PubChem CID 5235001) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
PubChem CID5235001
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC NameN-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NN=Cc2ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H32N4O5/c1-17(2)14-27(15-18(3)4)22-11-6-19(12-23(22)28(30)31)13-25-26-24(29)16-33-21-9-7-20(32-5)8-10-21/h6-13,17-18H,14-16H2,1-5H3,(H,26,29)
InChIKeyDWDVYOYYUALXHW-UHFFFAOYSA-N
XLogP4.25
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
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

2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
N-[(Z)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 6036793
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 5446414
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4236788
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6229195

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide (CID 5235001) is N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NN=Cc2ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is DWDVYOYYUALXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-17(2)14-27(15-18(3)4)22-11-6-19(12-23(22)28(30)31)13-25-26-24(29)16-33-21-9-7-20(32-5)8-10-21/h6-13,17-18H,14-16H2,1-5H3,(H,26,29).
What are the key properties of N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide?
N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 456.54 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 5235001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).