N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide

C21H25N3O5 — CID 110506854

IUPACN-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
SMILESCCCCC(=O)N/N=C/c1cc(OC)c(OCc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5/c1-4-5-10-20(25)23-22-13-16-11-18(24(26)27)21(19(12-16)28-3)29-14-17-9-7-6-8-15(17)2/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,25)/b22-13+
InChIKeyKKAFQINIVVHUHK-LPYMAVHISA-N
MW399.45 g/mol
LogP4.13
Rot. Bonds10

About N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide

N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide (PubChem CID 110506854) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
PubChem CID110506854
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
SMILESCCCCC(=O)N/N=C/c1cc(OC)c(OCc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5/c1-4-5-10-20(25)23-22-13-16-11-18(24(26)27)21(19(12-16)28-3)29-14-17-9-7-6-8-15(17)2/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,25)/b22-13+
InChIKeyKKAFQINIVVHUHK-LPYMAVHISA-N
XLogP4.13
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
CID 110529768
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
2-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
CID 110535319
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]pentanamide
CID 110506799
2-(4-aminophenyl)-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 110515122
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide?
The IUPAC name of N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide (CID 110506854) is N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide is CCCCC(=O)N/N=C/c1cc(OC)c(OCc2ccccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide?
The InChIKey is KKAFQINIVVHUHK-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-5-10-20(25)23-22-13-16-11-18(24(26)27)21(19(12-16)28-3)29-14-17-9-7-6-8-15(17)2/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide?
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide has a molecular weight of 399.45 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide is sourced from PubChem (CID 110506854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).