N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide

C15H19N3O2 — CID 4661411

IUPACN-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide
SMILESCOc1ccc(C=NNC(=O)CC#N)cc1C(C)(C)C
InChIInChI=1S/C15H19N3O2/c1-15(2,3)12-9-11(5-6-13(12)20-4)10-17-18-14(19)7-8-16/h5-6,9-10H,7H2,1-4H3,(H,18,19)
InChIKeyPXZRLPCIARQJTQ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.36
Rot. Bonds4

About N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide

N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide (PubChem CID 4661411) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide
PubChem CID4661411
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide
SMILESCOc1ccc(C=NNC(=O)CC#N)cc1C(C)(C)C
InChIInChI=1S/C15H19N3O2/c1-15(2,3)12-9-11(5-6-13(12)20-4)10-17-18-14(19)7-8-16/h5-6,9-10H,7H2,1-4H3,(H,18,19)
InChIKeyPXZRLPCIARQJTQ-UHFFFAOYSA-N
XLogP2.36
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
2-cyano-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 739635
2-cyano-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 6048140
ethyl 2-[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3449598
2-cyano-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 2806400
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
4-tert-butyl-N-[(4-methoxy-3-methylphenyl)methylideneamino]benzamide
CID 4980428
4-[[2-bromo-4-[[(2-cyanoacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4203985
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 19165700
N-(3-tert-butyl-4-methoxyphenyl)-3-cyanopropanamide
CID 115173478

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide (CID 4661411) is N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide is COc1ccc(C=NNC(=O)CC#N)cc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
The InChIKey is PXZRLPCIARQJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)12-9-11(5-6-13(12)20-4)10-17-18-14(19)7-8-16/h5-6,9-10H,7H2,1-4H3,(H,18,19).
What are the key properties of N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide?
N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide has a molecular weight of 273.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 4661411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).