2,5-bis(benzylideneamino)hexanoic acid

C20H22N2O2 — CID 118619521

IUPAC2,5-bis(benzylideneamino)hexanoic acid
SMILESCC(CCC(/N=C/c1ccccc1)C(=O)O)/N=C/c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-16(21-14-17-8-4-2-5-9-17)12-13-19(20(23)24)22-15-18-10-6-3-7-11-18/h2-11,14-16,19H,12-13H2,1H3,(H,23,24)/b21-14+,22-15+
InChIKeyWTCHHUAEYDQKJL-NNFYUIBOSA-N
MW322.41 g/mol
LogP3.85
Rot. Bonds8

About 2,5-bis(benzylideneamino)hexanoic acid

2,5-bis(benzylideneamino)hexanoic acid (PubChem CID 118619521) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2,5-bis(benzylideneamino)hexanoic acid.

Molecular Properties

Compound Name2,5-bis(benzylideneamino)hexanoic acid
PubChem CID118619521
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2,5-bis(benzylideneamino)hexanoic acid
SMILESCC(CCC(/N=C/c1ccccc1)C(=O)O)/N=C/c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-16(21-14-17-8-4-2-5-9-17)12-13-19(20(23)24)22-15-18-10-6-3-7-11-18/h2-11,14-16,19H,12-13H2,1H3,(H,23,24)/b21-14+,22-15+
InChIKeyWTCHHUAEYDQKJL-NNFYUIBOSA-N
XLogP3.85
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylideneamino)butan-1-ol
CID 101452219
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2R)-2-(benzylideneamino)-4-methylpentanamide
CID 71352667
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
1-(benzylideneamino)ethanol
CID 66697160
methyl 2-(benzylideneamino)hexanoate
CID 23074255
N-[(2R,3R)-3-(benzylideneamino)butan-2-yl]-1-phenylmethanimine
CID 929328
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
2-[[(Z)-3-phenylprop-2-enylidene]amino]pentanedioic acid
CID 122707294
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzylideneamino)hexanoic acid?
The IUPAC name of 2,5-bis(benzylideneamino)hexanoic acid (CID 118619521) is 2,5-bis(benzylideneamino)hexanoic acid.
What is the SMILES notation for 2,5-bis(benzylideneamino)hexanoic acid?
The canonical SMILES for 2,5-bis(benzylideneamino)hexanoic acid is CC(CCC(/N=C/c1ccccc1)C(=O)O)/N=C/c1ccccc1.
What is the InChIKey of 2,5-bis(benzylideneamino)hexanoic acid?
The InChIKey is WTCHHUAEYDQKJL-NNFYUIBOSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-16(21-14-17-8-4-2-5-9-17)12-13-19(20(23)24)22-15-18-10-6-3-7-11-18/h2-11,14-16,19H,12-13H2,1H3,(H,23,24)/b21-14+,22-15+.
What are the key properties of 2,5-bis(benzylideneamino)hexanoic acid?
2,5-bis(benzylideneamino)hexanoic acid has a molecular weight of 322.41 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzylideneamino)hexanoic acid is sourced from PubChem (CID 118619521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).