(3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one

C24H35N3O — CID 70973144

IUPAC(3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one
SMILESCCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)CCC/C1=N\C1CCCC1
InChIInChI=1S/C24H35N3O/c1-4-26(5-2)22-16-14-19(15-17-22)18-20-10-9-13-23(27(6-3)24(20)28)25-21-11-7-8-12-21/h14-18,21H,4-13H2,1-3H3/b20-18-,25-23+
InChIKeyUJLZLDVPRNXSBO-DVMUUFOFSA-N
MW381.56 g/mol
LogP5.29
Rot. Bonds6

About (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one

(3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one (PubChem CID 70973144) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one.

Molecular Properties

Compound Name(3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one
PubChem CID70973144
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name(3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one
SMILESCCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)CCC/C1=N\C1CCCC1
InChIInChI=1S/C24H35N3O/c1-4-26(5-2)22-16-14-19(15-17-22)18-20-10-9-13-23(27(6-3)24(20)28)25-21-11-7-8-12-21/h14-18,21H,4-13H2,1-3H3/b20-18-,25-23+
InChIKeyUJLZLDVPRNXSBO-DVMUUFOFSA-N
XLogP5.29
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.29
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-1,3-oxazolidin-4-one
CID 59297361
2,6-bis[[4-(diethylamino)phenyl]methylidene]cyclohexan-1-one
CID 3385046
(5E)-2-cyclohexylimino-5-[[4-(diethylamino)phenyl]methylidene]-3-heptan-4-yl-1,3-oxazolidin-4-one
CID 70972082
(2E,6E)-2-[[4-(diethylamino)phenyl]methylidene]-6-[[4-(4-fluorophenyl)phenyl]methylidene]cyclohexan-1-one
CID 127027866
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
(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
(2Z,5E)-2-[[4-(diethylamino)phenyl]methylidene]-5-[(2Z)-2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
CID 6900584
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5400787
3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 54488176
(3E)-3-[[4-(diethylamino)phenyl]methylidene]-1-propylpiperidin-4-one
CID 110538571

Frequently Asked Questions

What is the IUPAC name of (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one?
The IUPAC name of (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one (CID 70973144) is (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one.
What is the SMILES notation for (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one?
The canonical SMILES for (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one is CCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2)CCC/C1=N\C1CCCC1.
What is the InChIKey of (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one?
The InChIKey is UJLZLDVPRNXSBO-DVMUUFOFSA-N. The full InChI is InChI=1S/C24H35N3O/c1-4-26(5-2)22-16-14-19(15-17-22)18-20-10-9-13-23(27(6-3)24(20)28)25-21-11-7-8-12-21/h14-18,21H,4-13H2,1-3H3/b20-18-,25-23+.
What are the key properties of (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one?
(3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one has a molecular weight of 381.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-cyclopentylimino-3-[[4-(diethylamino)phenyl]methylidene]-1-ethylazepan-2-one is sourced from PubChem (CID 70973144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).