(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one

C29H38N2O — CID 2304864

IUPAC(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
SMILESCCN(CC)c1ccc(/C=C2/CC(C)C/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C29H38N2O/c1-6-30(7-2)27-14-10-23(11-15-27)20-25-18-22(5)19-26(29(25)32)21-24-12-16-28(17-13-24)31(8-3)9-4/h10-17,20-22H,6-9,18-19H2,1-5H3/b25-20-,26-21+
InChIKeySFXPLYOSNTZJFW-NTDJFUTDSA-N
MW430.64 g/mol
LogP6.84
Rot. Bonds8

About (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one

(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one (PubChem CID 2304864) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
PubChem CID2304864
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
SMILESCCN(CC)c1ccc(/C=C2/CC(C)C/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C29H38N2O/c1-6-30(7-2)27-14-10-23(11-15-27)20-25-18-22(5)19-26(29(25)32)21-24-12-16-28(17-13-24)31(8-3)9-4/h10-17,20-22H,6-9,18-19H2,1-5H3/b25-20-,26-21+
InChIKeySFXPLYOSNTZJFW-NTDJFUTDSA-N
XLogP6.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 54488176
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
(2E,6E)-2,6-bis[(4-bromophenyl)methylidene]-4-methylcyclohexan-1-one
CID 6303931
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866
(2Z,6E)-4-methyl-2,6-bis[[4-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2331629
(2Z,5E)-2-[[4-(diethylamino)phenyl]methylidene]-5-[(2Z)-2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
CID 6900584
(2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one
CID 53467510

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one (CID 2304864) is (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one is CCN(CC)c1ccc(/C=C2/CC(C)C/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1.
What is the InChIKey of (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one?
The InChIKey is SFXPLYOSNTZJFW-NTDJFUTDSA-N. The full InChI is InChI=1S/C29H38N2O/c1-6-30(7-2)27-14-10-23(11-15-27)20-25-18-22(5)19-26(29(25)32)21-24-12-16-28(17-13-24)31(8-3)9-4/h10-17,20-22H,6-9,18-19H2,1-5H3/b25-20-,26-21+.
What are the key properties of (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one?
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one has a molecular weight of 430.64 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 2304864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).