2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine

C23H33ClN2O2 — CID 56989812

IUPAC2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine
SMILESCCCCC1=C(NOCC[C@@H]2CNCCO2)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H33ClN2O2/c1-2-3-5-19-6-4-7-20(16-18-8-10-21(24)11-9-18)23(19)26-28-14-12-22-17-25-13-15-27-22/h8-11,16,22,25-26H,2-7,12-15,17H2,1H3/t22-/m1/s1
InChIKeyXQOBSSBGBNYOOJ-JOCHJYFZSA-N
MW404.98 g/mol
LogP5.25
Rot. Bonds9

About 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine

2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine (PubChem CID 56989812) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine.

Molecular Properties

Compound Name2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine
PubChem CID56989812
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine
SMILESCCCCC1=C(NOCC[C@@H]2CNCCO2)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H33ClN2O2/c1-2-3-5-19-6-4-7-20(16-18-8-10-21(24)11-9-18)23(19)26-28-14-12-22-17-25-13-15-27-22/h8-11,16,22,25-26H,2-7,12-15,17H2,1H3/t22-/m1/s1
InChIKeyXQOBSSBGBNYOOJ-JOCHJYFZSA-N
XLogP5.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-chlorophenyl)-2-N-[(2E)-3-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-4-fluoropenta-2,4-dien-2-yl]-3-N-methylbut-1-ene-2,3-diamine
CID 118363102
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
CID 57032361
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(hexylamino)propan-2-ol
CID 57142627
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethoxy)nona-1,3-dien-3-amine
CID 57172335
1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hepta-1,3-dien-3-amine
CID 57230357
1-(4-chlorophenyl)-N-(2-piperidin-1-ylethoxy)hexa-1,3-dien-3-amine
CID 57292128
1-(4-chlorophenyl)-6-methyl-N-(2-piperidin-1-ylethoxy)hepta-1,3-dien-3-amine
CID 57320955
N-[2-(4-chlorophenyl)ethyl]-4-[(2S)-morpholin-2-yl]cyclohexa-1,5-dien-1-amine
CID 68356626
N-[1-(4-chlorophenyl)ethyl]-4-[(2S)-morpholin-2-yl]cyclohexa-1,5-dien-1-amine
CID 68358342
(E,2S,6E)-2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexan-1-imine
CID 88397115
(2R,5Z)-6-N-[(3S)-4-(4-chlorophenyl)-3-methylbut-1-en-2-yl]-5-ethylidene-2-(4-ethyloxan-4-yl)oxyhept-6-ene-1,6-diamine
CID 118363334

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine?
The IUPAC name of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine (CID 56989812) is 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine.
What is the SMILES notation for 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine?
The canonical SMILES for 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine is CCCCC1=C(NOCC[C@@H]2CNCCO2)C(=Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine?
The InChIKey is XQOBSSBGBNYOOJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-2-3-5-19-6-4-7-20(16-18-8-10-21(24)11-9-18)23(19)26-28-14-12-22-17-25-13-15-27-22/h8-11,16,22,25-26H,2-7,12-15,17H2,1H3/t22-/m1/s1.
What are the key properties of 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine?
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine has a molecular weight of 404.98 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-morpholin-2-yl]ethoxy]cyclohexen-1-amine is sourced from PubChem (CID 56989812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).