ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine

C27H44N4O — CID 145056767

IUPACethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine
SMILESC=C(O/N=C(\C)c1cccc2c1ccn2CCCCCCC)[C@@H](C)CCCC.[H]/N=C(\C)N
InChIInChI=1S/C25H38N2O.C2H6N2/c1-6-8-10-11-12-18-27-19-17-24-23(15-13-16-25(24)27)21(4)26-28-22(5)20(3)14-9-7-2;1-2(3)4/h13,15-17,19-20H,5-12,14,18H2,1-4H3;1H3,(H3,3,4)/b26-21+;/t20-;/m0./s1
InChIKeyUSGYGDCPHKSWIC-YPVCEGRXSA-N
MW440.68 g/mol
LogP7.63
Rot. Bonds13

About ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine

ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine (PubChem CID 145056767) has the molecular formula C27H44N4O and a molecular weight of 440.68 g/mol. Its IUPAC name is ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine.

Molecular Properties

Compound Nameethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine
PubChem CID145056767
Molecular FormulaC27H44N4O
Molecular Weight440.68 g/mol
Exact Mass440.35
IUPAC Nameethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine
SMILESC=C(O/N=C(\C)c1cccc2c1ccn2CCCCCCC)[C@@H](C)CCCC.[H]/N=C(\C)N
InChIInChI=1S/C25H38N2O.C2H6N2/c1-6-8-10-11-12-18-27-19-17-24-23(15-13-16-25(24)27)21(4)26-28-22(5)20(3)14-9-7-2;1-2(3)4/h13,15-17,19-20H,5-12,14,18H2,1-4H3;1H3,(H3,3,4)/b26-21+;/t20-;/m0./s1
InChIKeyUSGYGDCPHKSWIC-YPVCEGRXSA-N
XLogP7.63
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine
CID 145056706
1-hexyl-N'-hydroxyindole-4-carboximidamide
CID 107919489
1-heptyl-4-methoxyindole
CID 83174164
(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine
CID 145056542
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
6,18-di(undecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783653
6,18-di(tridecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783644
6,18-diheptyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783572
1-butyl-4-ethenylindole
CID 178203194
3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557582
2-methyloctyl 1-propan-2-ylindole-4-carboxylate
CID 166326641
2-oxo-1-pentylpyridine-3-carboximidamide
CID 82526707

Frequently Asked Questions

What is the IUPAC name of ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine?
The IUPAC name of ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine (CID 145056767) is ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine.
What is the SMILES notation for ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine?
The canonical SMILES for ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine is C=C(O/N=C(\C)c1cccc2c1ccn2CCCCCCC)[C@@H](C)CCCC.[H]/N=C(\C)N.
What is the InChIKey of ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine?
The InChIKey is USGYGDCPHKSWIC-YPVCEGRXSA-N. The full InChI is InChI=1S/C25H38N2O.C2H6N2/c1-6-8-10-11-12-18-27-19-17-24-23(15-13-16-25(24)27)21(4)26-28-22(5)20(3)14-9-7-2;1-2(3)4/h13,15-17,19-20H,5-12,14,18H2,1-4H3;1H3,(H3,3,4)/b26-21+;/t20-;/m0./s1.
What are the key properties of ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine?
ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine has a molecular weight of 440.68 g/mol, XLogP of 7.63, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine is sourced from PubChem (CID 145056767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).