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

C21H31ClN2O — CID 56976968

IUPAC1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
SMILESCCCC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCCC1
InChIInChI=1S/C21H31ClN2O/c1-2-3-8-21(14-11-19-9-12-20(22)13-10-19)23-25-18-7-17-24-15-5-4-6-16-24/h8-14,23H,2-7,15-18H2,1H3
InChIKeyCWTFIBLTRWLBJQ-UHFFFAOYSA-N
MW362.94 g/mol
LogP5.43
Rot. Bonds10

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

1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine (PubChem CID 56976968) has the molecular formula C21H31ClN2O and a molecular weight of 362.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
PubChem CID56976968
Molecular FormulaC21H31ClN2O
Molecular Weight362.94 g/mol
Exact Mass362.21
IUPAC Name1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
SMILESCCCC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCCC1
InChIInChI=1S/C21H31ClN2O/c1-2-3-8-21(14-11-19-9-12-20(22)13-10-19)23-25-18-7-17-24-15-5-4-6-16-24/h8-14,23H,2-7,15-18H2,1H3
InChIKeyCWTFIBLTRWLBJQ-UHFFFAOYSA-N
XLogP5.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.94
LogP ≤ 55.43
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

(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
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-(2-pyrrolidin-1-ylethoxy)ethenamine
CID 57002362
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
N-[3-(4-methylpiperazin-1-yl)propoxy]-4-phenylbuta-1,3-dien-2-amine
CID 57019463
(2R)-1-(butylamino)-3-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57023903
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine (CID 56976968) is 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine is CCCC=C(C=Cc1ccc(Cl)cc1)NOCCCN1CCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
The InChIKey is CWTFIBLTRWLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-2-3-8-21(14-11-19-9-12-20(22)13-10-19)23-25-18-7-17-24-15-5-4-6-16-24/h8-14,23H,2-7,15-18H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine?
1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine has a molecular weight of 362.94 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine is sourced from PubChem (CID 56976968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).