2-benzylideneicosanamide

C27H45NO — CID 167436455

IUPAC2-benzylideneicosanamide
SMILESCCCCCCCCCCCCCCCCCCC(=Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(27(28)29)24-25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H2,28,29)
InChIKeyQQCLWLDCKAVODC-UHFFFAOYSA-N
MW399.66 g/mol
LogP8.21
Rot. Bonds19

About 2-benzylideneicosanamide

2-benzylideneicosanamide (PubChem CID 167436455) has the molecular formula C27H45NO and a molecular weight of 399.66 g/mol. Its IUPAC name is 2-benzylideneicosanamide.

Molecular Properties

Compound Name2-benzylideneicosanamide
PubChem CID167436455
Molecular FormulaC27H45NO
Molecular Weight399.66 g/mol
Exact Mass399.35
IUPAC Name2-benzylideneicosanamide
SMILESCCCCCCCCCCCCCCCCCCC(=Cc1ccccc1)C(N)=O
InChIInChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(27(28)29)24-25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H2,28,29)
InChIKeyQQCLWLDCKAVODC-UHFFFAOYSA-N
XLogP8.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-benzylideneheptanoic acid
CID 14318164
ethyl 2-benzylidenedecanoate
CID 70212022
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
(2E)-2-benzylidenehexanoic acid
CID 5354388
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
tert-butyl 2-benzylidenedecanoate
CID 150110674
(E)-1-phenyl-2-(phenylselanylmethyl)non-1-en-3-one
CID 177396673
(2Z)-2-benzylidenehexanoate
CID 21157937
2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
propane;[(E)-2-prop-1-en-2-ylhept-1-enyl]benzene
CID 143966502

Frequently Asked Questions

What is the IUPAC name of 2-benzylideneicosanamide?
The IUPAC name of 2-benzylideneicosanamide (CID 167436455) is 2-benzylideneicosanamide.
What is the SMILES notation for 2-benzylideneicosanamide?
The canonical SMILES for 2-benzylideneicosanamide is CCCCCCCCCCCCCCCCCCC(=Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-benzylideneicosanamide?
The InChIKey is QQCLWLDCKAVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(27(28)29)24-25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H2,28,29).
What are the key properties of 2-benzylideneicosanamide?
2-benzylideneicosanamide has a molecular weight of 399.66 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylideneicosanamide is sourced from PubChem (CID 167436455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).