ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide

C26H36FN3O3 — CID 143763478

IUPACethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide
SMILESC=C/C=c1/cnc(NC(=O)CCCC)c/c1=C/C.CC.CC(=O)NCc1cccc(F)c1O
InChIInChI=1S/C15H20N2O.C9H10FNO2.C2H6/c1-4-7-9-15(18)17-14-10-12(6-3)13(8-5-2)11-16-14;1-6(12)11-5-7-3-2-4-8(10)9(7)13;1-2/h5-6,8,10-11H,2,4,7,9H2,1,3H3,(H,17,18);2-4,13H,5H2,1H3,(H,11,12);1-2H3/b12-6-,13-8-;;
InChIKeyXORIKXIXVPBLLD-VMGPJTMKSA-N
MW457.59 g/mol
LogP4.17
Rot. Bonds7

About ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide

ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide (PubChem CID 143763478) has the molecular formula C26H36FN3O3 and a molecular weight of 457.59 g/mol. Its IUPAC name is ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound Nameethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide
PubChem CID143763478
Molecular FormulaC26H36FN3O3
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Nameethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide
SMILESC=C/C=c1/cnc(NC(=O)CCCC)c/c1=C/C.CC.CC(=O)NCc1cccc(F)c1O
InChIInChI=1S/C15H20N2O.C9H10FNO2.C2H6/c1-4-7-9-15(18)17-14-10-12(6-3)13(8-5-2)11-16-14;1-6(12)11-5-7-3-2-4-8(10)9(7)13;1-2/h5-6,8,10-11H,2,4,7,9H2,1,3H3,(H,17,18);2-4,13H,5H2,1H3,(H,11,12);1-2H3/b12-6-,13-8-;;
InChIKeyXORIKXIXVPBLLD-VMGPJTMKSA-N
XLogP4.17
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
N-[(2-fluorophenyl)methyl]hexanamide
CID 17068300
N-[(3-chloro-2-fluorophenyl)methyl]pentanamide
CID 156569845
N-(6-fluoro-2-pyridinyl)pentanamide
CID 104820722
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
2-acetamido-N-[(2-fluorophenyl)methyl]acetamide
CID 110686999
N-[6-(pentanoylamino)-3-pyridinyl]pentanamide
CID 649725
6-(3-acetamidoanilino)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156577
N-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]phenyl]propanamide
CID 115951328
(Z)-but-2-ene;ethane;1-ethyl-3-fluoro-2-methylbenzene;3-methylideneheptane;3-methylisoquinoline;N-(2-methyl-5-oxohexyl)acetamide;propan-2-one
CID 143763518
N-[2-(2-fluoroanilino)-2-oxoethyl]pentanamide
CID 42765949

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide?
The IUPAC name of ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide (CID 143763478) is ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide is C=C/C=c1/cnc(NC(=O)CCCC)c/c1=C/C.CC.CC(=O)NCc1cccc(F)c1O.
What is the InChIKey of ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide?
The InChIKey is XORIKXIXVPBLLD-VMGPJTMKSA-N. The full InChI is InChI=1S/C15H20N2O.C9H10FNO2.C2H6/c1-4-7-9-15(18)17-14-10-12(6-3)13(8-5-2)11-16-14;1-6(12)11-5-7-3-2-4-8(10)9(7)13;1-2/h5-6,8,10-11H,2,4,7,9H2,1,3H3,(H,17,18);2-4,13H,5H2,1H3,(H,11,12);1-2H3/b12-6-,13-8-;;.
What are the key properties of ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide?
ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide has a molecular weight of 457.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-2-pyridinyl]pentanamide;N-[(3-fluoro-2-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 143763478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).