1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate

C17H24INO4 — CID 118508322

IUPAC1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate
SMILESCCCCOC(=O)C(CCCC(=O)OI)NCc1ccccc1
InChIInChI=1S/C17H24INO4/c1-2-3-12-22-17(21)15(10-7-11-16(20)23-18)19-13-14-8-5-4-6-9-14/h4-6,8-9,15,19H,2-3,7,10-13H2,1H3
InChIKeyONRNIMIEXWDBMW-UHFFFAOYSA-N
MW433.29 g/mol
LogP3.55
Rot. Bonds11

About 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate

1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate (PubChem CID 118508322) has the molecular formula C17H24INO4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate
PubChem CID118508322
Molecular FormulaC17H24INO4
Molecular Weight433.29 g/mol
Exact Mass433.08
IUPAC Name1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate
SMILESCCCCOC(=O)C(CCCC(=O)OI)NCc1ccccc1
InChIInChI=1S/C17H24INO4/c1-2-3-12-22-17(21)15(10-7-11-16(20)23-18)19-13-14-8-5-4-6-9-14/h4-6,8-9,15,19H,2-3,7,10-13H2,1H3
InChIKeyONRNIMIEXWDBMW-UHFFFAOYSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(benzylamino)hexanedioate
CID 46910884
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
tert-butyl 2-(benzylamino)decanoate
CID 162010682
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
2-(benzylamino)nonanoic acid
CID 54889620
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
octyl 3-(benzylamino)butanoate
CID 69218907
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate
CID 139801299

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate?
The IUPAC name of 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate (CID 118508322) is 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate is CCCCOC(=O)C(CCCC(=O)OI)NCc1ccccc1.
What is the InChIKey of 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate?
The InChIKey is ONRNIMIEXWDBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO4/c1-2-3-12-22-17(21)15(10-7-11-16(20)23-18)19-13-14-8-5-4-6-9-14/h4-6,8-9,15,19H,2-3,7,10-13H2,1H3.
What are the key properties of 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate?
1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate has a molecular weight of 433.29 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-iodo 2-(benzylamino)hexanedioate is sourced from PubChem (CID 118508322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).