N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide

C18H22N6O7 — CID 110511469

IUPACN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCCCCOc1c(OC)cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O7/c1-3-4-7-31-16-13(24(28)29)8-11(9-14(16)30-2)10-19-22-15(25)6-5-12-17(26)20-18(27)23-21-12/h8-10H,3-7H2,1-2H3,(H,22,25)(H2,20,23,26,27)/b19-10+
InChIKeyNFVGDWYPAZPTQJ-VXLYETTFSA-N
MW434.41 g/mol
LogP0.64
Rot. Bonds11

About N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide

N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 110511469) has the molecular formula C18H22N6O7 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID110511469
Molecular FormulaC18H22N6O7
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESCCCCOc1c(OC)cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N6O7/c1-3-4-7-31-16-13(24(28)29)8-11(9-14(16)30-2)10-19-22-15(25)6-5-12-17(26)20-18(27)23-21-12/h8-10H,3-7H2,1-2H3,(H,22,25)(H2,20,23,26,27)/b19-10+
InChIKeyNFVGDWYPAZPTQJ-VXLYETTFSA-N
XLogP0.64
TPSA181.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]propanamide
CID 110511498
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506874
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
CID 110511495
1-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508698
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]propanamide
CID 6865283
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
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
CID 110506854
2-amino-N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511371

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 110511469) is N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is CCCCOc1c(OC)cc(/C=N/NC(=O)CCc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is NFVGDWYPAZPTQJ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H22N6O7/c1-3-4-7-31-16-13(24(28)29)8-11(9-14(16)30-2)10-19-22-15(25)6-5-12-17(26)20-18(27)23-21-12/h8-10H,3-7H2,1-2H3,(H,22,25)(H2,20,23,26,27)/b19-10+.
What are the key properties of N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 434.41 g/mol, XLogP of 0.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 110511469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).