iodo (2Z)-2-[(benzylamino)methylidene]heptanoate

C15H20INO2 — CID 142107987

IUPACiodo (2Z)-2-[(benzylamino)methylidene]heptanoate
SMILESCCCCC/C(=C/NCc1ccccc1)C(=O)OI
InChIInChI=1S/C15H20INO2/c1-2-3-5-10-14(15(18)19-16)12-17-11-13-8-6-4-7-9-13/h4,6-9,12,17H,2-3,5,10-11H2,1H3/b14-12-
InChIKeyZSVYEBSZIBRRNP-OWBHPGMISA-N
MW373.23 g/mol
LogP4.13
Rot. Bonds8

About iodo (2Z)-2-[(benzylamino)methylidene]heptanoate

iodo (2Z)-2-[(benzylamino)methylidene]heptanoate (PubChem CID 142107987) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is iodo (2Z)-2-[(benzylamino)methylidene]heptanoate.

Molecular Properties

Compound Nameiodo (2Z)-2-[(benzylamino)methylidene]heptanoate
PubChem CID142107987
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Nameiodo (2Z)-2-[(benzylamino)methylidene]heptanoate
SMILESCCCCC/C(=C/NCc1ccccc1)C(=O)OI
InChIInChI=1S/C15H20INO2/c1-2-3-5-10-14(15(18)19-16)12-17-11-13-8-6-4-7-9-13/h4,6-9,12,17H,2-3,5,10-11H2,1H3/b14-12-
InChIKeyZSVYEBSZIBRRNP-OWBHPGMISA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5078198
N'-benzylhexadecanehydrazide
CID 154391297
N-phenylmethoxyhexanamide
CID 60717350
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
N-(2-phenylacetyl)octadecanamide
CID 175258087
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
CID 160842704
CID 160842704

Frequently Asked Questions

What is the IUPAC name of iodo (2Z)-2-[(benzylamino)methylidene]heptanoate?
The IUPAC name of iodo (2Z)-2-[(benzylamino)methylidene]heptanoate (CID 142107987) is iodo (2Z)-2-[(benzylamino)methylidene]heptanoate.
What is the SMILES notation for iodo (2Z)-2-[(benzylamino)methylidene]heptanoate?
The canonical SMILES for iodo (2Z)-2-[(benzylamino)methylidene]heptanoate is CCCCC/C(=C/NCc1ccccc1)C(=O)OI.
What is the InChIKey of iodo (2Z)-2-[(benzylamino)methylidene]heptanoate?
The InChIKey is ZSVYEBSZIBRRNP-OWBHPGMISA-N. The full InChI is InChI=1S/C15H20INO2/c1-2-3-5-10-14(15(18)19-16)12-17-11-13-8-6-4-7-9-13/h4,6-9,12,17H,2-3,5,10-11H2,1H3/b14-12-.
What are the key properties of iodo (2Z)-2-[(benzylamino)methylidene]heptanoate?
iodo (2Z)-2-[(benzylamino)methylidene]heptanoate has a molecular weight of 373.23 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (2Z)-2-[(benzylamino)methylidene]heptanoate is sourced from PubChem (CID 142107987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).