N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate

C35H49N3O8 — CID 159093312

IUPACN'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate
SMILESC=CCOC(CCCCCC(=O)NO)C(=O)Nc1ccccc1.C=CCOC(CCCCCC(=O)OC)C(=O)Nc1ccccc1
InChIInChI=1S/C18H25NO4.C17H24N2O4/c1-3-14-23-16(12-8-5-9-13-17(20)22-2)18(21)19-15-10-6-4-7-11-15;1-2-13-23-15(11-7-4-8-12-16(20)19-22)17(21)18-14-9-5-3-6-10-14/h3-4,6-7,10-11,16H,1,5,8-9,12-14H2,2H3,(H,19,21);2-3,5-6,9-10,15,22H,1,4,7-8,11-13H2,(H,18,21)(H,19,20)
InChIKeyKCIPPBBFYISHHM-UHFFFAOYSA-N
MW639.79 g/mol
LogP5.97
Rot. Bonds22

About N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate

N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate (PubChem CID 159093312) has the molecular formula C35H49N3O8 and a molecular weight of 639.79 g/mol. Its IUPAC name is N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate.

Molecular Properties

Compound NameN'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate
PubChem CID159093312
Molecular FormulaC35H49N3O8
Molecular Weight639.79 g/mol
Exact Mass639.35
IUPAC NameN'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate
SMILESC=CCOC(CCCCCC(=O)NO)C(=O)Nc1ccccc1.C=CCOC(CCCCCC(=O)OC)C(=O)Nc1ccccc1
InChIInChI=1S/C18H25NO4.C17H24N2O4/c1-3-14-23-16(12-8-5-9-13-17(20)22-2)18(21)19-15-10-6-4-7-11-15;1-2-13-23-15(11-7-4-8-12-16(20)19-22)17(21)18-14-9-5-3-6-10-14/h3-4,6-7,10-11,16H,1,5,8-9,12-14H2,2H3,(H,19,21);2-3,5-6,9-10,15,22H,1,4,7-8,11-13H2,(H,18,21)(H,19,20)
InChIKeyKCIPPBBFYISHHM-UHFFFAOYSA-N
XLogP5.97
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-methoxy-N-phenyloctanediamide
CID 25065930
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylnonanediamide
CID 25066354
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylheptanediamide
CID 25065926
methyl (7S)-8-anilino-7-[(4-methoxyphenyl)methoxy]-8-oxooctanoate
CID 68698621
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
N-hydroxy-2-(2-methylprop-2-enoxy)-N'-phenylheptanediamide
CID 174602137
2-butoxy-N-phenyldodecanamide
CID 70626065
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
N'-hydroxy-N-phenyl-2-(thiophene-2-carbonylamino)octanediamide
CID 23557354
8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid
CID 141215245
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate?
The IUPAC name of N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate (CID 159093312) is N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate.
What is the SMILES notation for N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate?
The canonical SMILES for N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate is C=CCOC(CCCCCC(=O)NO)C(=O)Nc1ccccc1.C=CCOC(CCCCCC(=O)OC)C(=O)Nc1ccccc1.
What is the InChIKey of N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate?
The InChIKey is KCIPPBBFYISHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.C17H24N2O4/c1-3-14-23-16(12-8-5-9-13-17(20)22-2)18(21)19-15-10-6-4-7-11-15;1-2-13-23-15(11-7-4-8-12-16(20)19-22)17(21)18-14-9-5-3-6-10-14/h3-4,6-7,10-11,16H,1,5,8-9,12-14H2,2H3,(H,19,21);2-3,5-6,9-10,15,22H,1,4,7-8,11-13H2,(H,18,21)(H,19,20).
What are the key properties of N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate?
N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate has a molecular weight of 639.79 g/mol, XLogP of 5.97, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate is sourced from PubChem (CID 159093312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).