1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine

C22H33ClN2O — CID 57088245

IUPAC1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCCC1
InChIInChI=1S/C22H33ClN2O/c1-19(2)7-13-22(14-10-20-8-11-21(23)12-9-20)24-26-18-6-17-25-15-4-3-5-16-25/h8-14,19,24H,3-7,15-18H2,1-2H3
InChIKeyBADQKXFSOLVDJA-UHFFFAOYSA-N
MW376.97 g/mol
LogP5.68
Rot. Bonds10

About 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine

1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine (PubChem CID 57088245) has the molecular formula C22H33ClN2O and a molecular weight of 376.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
PubChem CID57088245
Molecular FormulaC22H33ClN2O
Molecular Weight376.97 g/mol
Exact Mass376.23
IUPAC Name1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
SMILESCC(C)CC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCCC1
InChIInChI=1S/C22H33ClN2O/c1-19(2)7-13-22(14-10-20-8-11-21(23)12-9-20)24-26-18-6-17-25-15-4-3-5-16-25/h8-14,19,24H,3-7,15-18H2,1-2H3
InChIKeyBADQKXFSOLVDJA-UHFFFAOYSA-N
XLogP5.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57265218
(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-phenyl-N-(3-piperidin-1-ylpropoxy)hexa-1,3-dien-3-amine
CID 57011050
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-6-methyl-N-(3-pyrrolidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57018728
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505
2-butyl-6-[(4-chlorophenyl)methylidene]-N-[2-[(2R)-piperidin-2-yl]ethoxy]cyclohexen-1-amine
CID 57032361

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine (CID 57088245) is 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine is CC(C)CC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The InChIKey is BADQKXFSOLVDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O/c1-19(2)7-13-22(14-10-20-8-11-21(23)12-9-20)24-26-18-6-17-25-15-4-3-5-16-25/h8-14,19,24H,3-7,15-18H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine has a molecular weight of 376.97 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine is sourced from PubChem (CID 57088245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).