N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide

C17H25N3O3 — CID 21212792

IUPACN'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1
InChIInChI=1S/C17H25N3O3/c1-4-5-10-23-15-8-6-14(7-9-15)12-19-20-17(22)16(21)18-11-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,20,22)/b19-12+
InChIKeyUXZQBRYMQMMSSC-XDHOZWIPSA-N
MW319.41 g/mol
LogP2.09
Rot. Bonds8

About N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide

N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide (PubChem CID 21212792) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
PubChem CID21212792
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC NameN'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCCCCOc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1
InChIInChI=1S/C17H25N3O3/c1-4-5-10-23-15-8-6-14(7-9-15)12-19-20-17(22)16(21)18-11-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,20,22)/b19-12+
InChIKeyUXZQBRYMQMMSSC-XDHOZWIPSA-N
XLogP2.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989326
N'-[(Z)-(4-ethylphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 40538842
N-propan-2-yl-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988898
N-(2-methoxyethyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988888
N-(4-butoxyphenyl)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135821329
N'-[(4-hexoxyphenyl)methylideneamino]oxamide
CID 2590490
N'-[(4-butoxyphenyl)methylideneamino]-N-(2-morpholin-4-ylethyl)oxamide
CID 5171028
N-butyl-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 8989325
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
N'-[(E)-(4-ethoxyphenyl)methylideneamino]-N-ethyloxamide
CID 21212730
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide (CID 21212792) is N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide is CCCCOc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1.
What is the InChIKey of N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide?
The InChIKey is UXZQBRYMQMMSSC-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-5-10-23-15-8-6-14(7-9-15)12-19-20-17(22)16(21)18-11-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,20,22)/b19-12+.
What are the key properties of N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide?
N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide has a molecular weight of 319.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-butoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 21212792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).