1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone

C26H39NO2 — CID 158184364

IUPAC1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone
SMILESC=C(N)C1(C(=O)Cc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C26H39NO2/c1-21(27)26(16-17-26)25(28)19-23-14-12-22(13-15-23)9-5-2-3-8-18-29-20-24-10-6-4-7-11-24/h12-15,24H,1-11,16-20,27H2
InChIKeyNSDWHTRHYANGAD-UHFFFAOYSA-N
MW397.60 g/mol
LogP5.75
Rot. Bonds13

About 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone

1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone (PubChem CID 158184364) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone
PubChem CID158184364
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone
SMILESC=C(N)C1(C(=O)Cc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1
InChIInChI=1S/C26H39NO2/c1-21(27)26(16-17-26)25(28)19-23-14-12-22(13-15-23)9-5-2-3-8-18-29-20-24-10-6-4-7-11-24/h12-15,24H,1-11,16-20,27H2
InChIKeyNSDWHTRHYANGAD-UHFFFAOYSA-N
XLogP5.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]-N'-hydroxycyclopropane-1-carboximidamide
CID 172984941
1-[2-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]acetyl]cyclopropane-1-carboximidamide
CID 159302691
N-(1-carbamimidoylcyclopropyl)-4-[7-(cyclopentylmethoxy)heptyl]benzamide;hydrochloride
CID 53248467
1-[[4-[7-(cyclohexylmethoxy)heptyl]anilino]-hydroxymethyl]cyclopropane-1-carboximidamide
CID 123634425
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 129239353
N'-hydroxy-1-[2-(4-undecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 172982355
1-[2-(4-tetradecylphenyl)acetyl]cyclopropane-1-carboximidamide
CID 158551361
[2-(1-aminoethenyl)pyrrolidin-1-yl]-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-dodecylphenyl)methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-undecylphenyl)methanone;1-[4-(9-cyclohexylnonyl)benzoyl]pyrrolidine-2-carboximidamide
CID 158954415
3-(cyclohexylmethoxy)propanamide
CID 22444983
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone?
The IUPAC name of 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone (CID 158184364) is 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone.
What is the SMILES notation for 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone?
The canonical SMILES for 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone is C=C(N)C1(C(=O)Cc2ccc(CCCCCCOCC3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone?
The InChIKey is NSDWHTRHYANGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-21(27)26(16-17-26)25(28)19-23-14-12-22(13-15-23)9-5-2-3-8-18-29-20-24-10-6-4-7-11-24/h12-15,24H,1-11,16-20,27H2.
What are the key properties of 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone?
1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone has a molecular weight of 397.60 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-aminoethenyl)cyclopropyl]-2-[4-[6-(cyclohexylmethoxy)hexyl]phenyl]ethanone is sourced from PubChem (CID 158184364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).