1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one

C14H17N5O — CID 176988449

IUPAC1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one
SMILESC=C1NC(N/N=C/c2ccc(N)cc2)=NC1CC(C)=O
InChIInChI=1S/C14H17N5O/c1-9(20)7-13-10(2)17-14(18-13)19-16-8-11-3-5-12(15)6-4-11/h3-6,8,13H,2,7,15H2,1H3,(H2,17,18,19)/b16-8+
InChIKeyNLKJSZUUSDTAMB-LZYBPNLTSA-N
MW271.32 g/mol
LogP1.01
Rot. Bonds4

About 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one

1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one (PubChem CID 176988449) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one
PubChem CID176988449
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one
SMILESC=C1NC(N/N=C/c2ccc(N)cc2)=NC1CC(C)=O
InChIInChI=1S/C14H17N5O/c1-9(20)7-13-10(2)17-14(18-13)19-16-8-11-3-5-12(15)6-4-11/h3-6,8,13H,2,7,15H2,1H3,(H2,17,18,19)/b16-8+
InChIKeyNLKJSZUUSDTAMB-LZYBPNLTSA-N
XLogP1.01
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate
CID 176988493
2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-5-one;ethane
CID 176988476
N-[(4-aminophenyl)methylideneamino]acetamide
CID 123694049
N-(2,4-dichlorophenyl)-2-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetamide
CID 53370231
N-(2-fluorophenyl)-2-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetamide
CID 53370170
2-[(4S)-2-[(2E)-2-benzylidenehydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-chlorophenyl)acetamide
CID 52902927
2-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 135634438
N-(3-chlorophenyl)-2-[(4R)-2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetamide
CID 136887834
2-[(4S)-2-[(2E)-2-benzylidenehydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3,4-difluorophenyl)acetamide
CID 52902360
2-[2-[(2E)-2-benzylidenehydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53368977
N-(2-chlorophenyl)-2-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetamide
CID 71964703
2-[(4R)-2-[(2Z)-2-benzylidenehydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-cyano-4-fluorophenyl)acetamide
CID 95391021

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one?
The IUPAC name of 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one (CID 176988449) is 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one?
The canonical SMILES for 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one is C=C1NC(N/N=C/c2ccc(N)cc2)=NC1CC(C)=O.
What is the InChIKey of 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one?
The InChIKey is NLKJSZUUSDTAMB-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H17N5O/c1-9(20)7-13-10(2)17-14(18-13)19-16-8-11-3-5-12(15)6-4-11/h3-6,8,13H,2,7,15H2,1H3,(H2,17,18,19)/b16-8+.
What are the key properties of 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one?
1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one has a molecular weight of 271.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one is sourced from PubChem (CID 176988449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).