2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one

C35H50N2O — CID 69436627

IUPAC2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one
SMILESCCCCN(CCCC)c1ccc(C=C2CCC(=Cc3ccc(N(CCCC)CCCC)cc3)C2=O)cc1
InChIInChI=1S/C35H50N2O/c1-5-9-23-36(24-10-6-2)33-19-13-29(14-20-33)27-31-17-18-32(35(31)38)28-30-15-21-34(22-16-30)37(25-11-7-3)26-12-8-4/h13-16,19-22,27-28H,5-12,17-18,23-26H2,1-4H3
InChIKeyFNBXEYQSBDXXNE-UHFFFAOYSA-N
MW514.80 g/mol
LogP9.33
Rot. Bonds16

About 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one

2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one (PubChem CID 69436627) has the molecular formula C35H50N2O and a molecular weight of 514.80 g/mol. Its IUPAC name is 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one
PubChem CID69436627
Molecular FormulaC35H50N2O
Molecular Weight514.80 g/mol
Exact Mass514.39
IUPAC Name2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one
SMILESCCCCN(CCCC)c1ccc(C=C2CCC(=Cc3ccc(N(CCCC)CCCC)cc3)C2=O)cc1
InChIInChI=1S/C35H50N2O/c1-5-9-23-36(24-10-6-2)33-19-13-29(14-20-33)27-31-17-18-32(35(31)38)28-30-15-21-34(22-16-30)37(25-11-7-3)26-12-8-4/h13-16,19-22,27-28H,5-12,17-18,23-26H2,1-4H3
InChIKeyFNBXEYQSBDXXNE-UHFFFAOYSA-N
XLogP9.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 59.33
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

(2Z,5Z)-2-[[4-(diethylamino)phenyl]methylidene]-5-[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
CID 20653368
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one
CID 53467285
(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
(2Z,5Z)-2,5-bis[[4-[di(propan-2-yl)amino]phenyl]methylidene]cyclopentan-1-one
CID 177384592
4-(dibutylamino)benzaldehyde
CID 605391
(2Z,5E)-2-[[4-(diethylamino)phenyl]methylidene]-5-[(2Z)-2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
CID 6900584
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866
3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 54488176

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one (CID 69436627) is 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one is CCCCN(CCCC)c1ccc(C=C2CCC(=Cc3ccc(N(CCCC)CCCC)cc3)C2=O)cc1.
What is the InChIKey of 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is FNBXEYQSBDXXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O/c1-5-9-23-36(24-10-6-2)33-19-13-29(14-20-33)27-31-17-18-32(35(31)38)28-30-15-21-34(22-16-30)37(25-11-7-3)26-12-8-4/h13-16,19-22,27-28H,5-12,17-18,23-26H2,1-4H3.
What are the key properties of 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one?
2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 514.80 g/mol, XLogP of 9.33, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[[4-(dibutylamino)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 69436627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).