1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene

C37H51NO3 — CID 143174724

IUPAC1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1OC.CCC1CCCNC1.CCCCc1ccc(Oc2ccccc2)cc1C(=O)CCC
InChIInChI=1S/C20H24O2.C10H12O.C7H15N/c1-3-5-10-16-13-14-18(15-19(16)20(21)9-4-2)22-17-11-7-6-8-12-17;1-8(2)9-6-4-5-7-10(9)11-3;1-2-7-4-3-5-8-6-7/h6-8,11-15H,3-5,9-10H2,1-2H3;4-7H,1H2,2-3H3;7-8H,2-6H2,1H3
InChIKeyUUWUBHQXEFOGBS-UHFFFAOYSA-N
MW557.82 g/mol
LogP9.93
Rot. Bonds11

About 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene

1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene (PubChem CID 143174724) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene
PubChem CID143174724
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1OC.CCC1CCCNC1.CCCCc1ccc(Oc2ccccc2)cc1C(=O)CCC
InChIInChI=1S/C20H24O2.C10H12O.C7H15N/c1-3-5-10-16-13-14-18(15-19(16)20(21)9-4-2)22-17-11-7-6-8-12-17;1-8(2)9-6-4-5-7-10(9)11-3;1-2-7-4-3-5-8-6-7/h6-8,11-15H,3-5,9-10H2,1-2H3;4-7H,1H2,2-3H3;7-8H,2-6H2,1H3
InChIKeyUUWUBHQXEFOGBS-UHFFFAOYSA-N
XLogP9.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene with MolForge

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Related Compounds

1-[5-(3,5-difluorophenyl)-2-[1-(2-methoxyphenyl)ethylideneamino]phenyl]pentan-1-one;3-ethylpiperidine
CID 143175261
1-(2,5-dimethoxyphenyl)-2-piperidin-3-ylethanone
CID 116564241
3-[(2-prop-1-en-2-ylphenyl)methyl]piperidine
CID 66809492
2-butyl-1-(1-methoxyethenyl)-4-phenoxybenzene
CID 155782247
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916
2,5-dimethoxy-N-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 106627649
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
2-hydroxy-4-methoxy-5-(piperidin-3-ylmethyl)benzoic acid
CID 117417246
N-ethyl-2-methoxy-5-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 106629432
2-methoxy-6-(piperidin-3-ylmethyl)phenol
CID 117316206
3-[(4-fluoro-2-methoxyphenyl)methyl]piperidine
CID 84789117

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene (CID 143174724) is 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene is C=C(C)c1ccccc1OC.CCC1CCCNC1.CCCCc1ccc(Oc2ccccc2)cc1C(=O)CCC.
What is the InChIKey of 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene?
The InChIKey is UUWUBHQXEFOGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2.C10H12O.C7H15N/c1-3-5-10-16-13-14-18(15-19(16)20(21)9-4-2)22-17-11-7-6-8-12-17;1-8(2)9-6-4-5-7-10(9)11-3;1-2-7-4-3-5-8-6-7/h6-8,11-15H,3-5,9-10H2,1-2H3;4-7H,1H2,2-3H3;7-8H,2-6H2,1H3.
What are the key properties of 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene?
1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene has a molecular weight of 557.82 g/mol, XLogP of 9.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-5-phenoxyphenyl)butan-1-one;3-ethylpiperidine;1-methoxy-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 143174724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).