6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine

C22H32ClN3O — CID 57121612

IUPAC6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine
SMILESCC1=C(NOCCCN2CCN(C)CC2)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H32ClN3O/c1-18-5-3-6-20(17-19-7-9-21(23)10-8-19)22(18)24-27-16-4-11-26-14-12-25(2)13-15-26/h7-10,17,24H,3-6,11-16H2,1-2H3
InChIKeyUELAVVHUMGRNEN-UHFFFAOYSA-N
MW389.97 g/mol
LogP4.34
Rot. Bonds7

About 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine

6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine (PubChem CID 57121612) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine
PubChem CID57121612
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC Name6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine
SMILESCC1=C(NOCCCN2CCN(C)CC2)C(=Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H32ClN3O/c1-18-5-3-6-20(17-19-7-9-21(23)10-8-19)22(18)24-27-16-4-11-26-14-12-25(2)13-15-26/h7-10,17,24H,3-6,11-16H2,1-2H3
InChIKeyUELAVVHUMGRNEN-UHFFFAOYSA-N
XLogP4.34
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
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

(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
CID 18993338
(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
CID 18993380
6-[(4-chlorophenyl)methylidene]-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56613448
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 56976968
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
CID 57032361
5-[1-(2-chlorophenyl)ethenyl]-3,3-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-amine
CID 57033566
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
7-[(4-chlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57063762
(2R)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 57070555

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine?
The IUPAC name of 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine (CID 57121612) is 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine is CC1=C(NOCCCN2CCN(C)CC2)C(=Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine?
The InChIKey is UELAVVHUMGRNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O/c1-18-5-3-6-20(17-19-7-9-21(23)10-8-19)22(18)24-27-16-4-11-26-14-12-25(2)13-15-26/h7-10,17,24H,3-6,11-16H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine?
6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine has a molecular weight of 389.97 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylidene]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propoxy]cyclohexen-1-amine is sourced from PubChem (CID 57121612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).