(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine

C27H36ClF2N3O — CID 145107767

IUPAC(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
SMILESC=C(F)/C=C(/OCCN1CCC(CNC(C(/C=C\CC)=N/C)c2ccc(Cl)cc2)CC1)C(=C)F
InChIInChI=1S/C27H36ClF2N3O/c1-5-6-7-25(31-4)27(23-8-10-24(28)11-9-23)32-19-22-12-14-33(15-13-22)16-17-34-26(21(3)30)18-20(2)29/h6-11,18,22,27,32H,2-3,5,12-17,19H2,1,4H3/b7-6-,26-18+,31-25+
InChIKeyYFDCJLUPKUGNNS-RWISBZRYSA-N
MW492.05 g/mol
LogP6.59
Rot. Bonds13

About (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine

(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine (PubChem CID 145107767) has the molecular formula C27H36ClF2N3O and a molecular weight of 492.05 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
PubChem CID145107767
Molecular FormulaC27H36ClF2N3O
Molecular Weight492.05 g/mol
Exact Mass491.25
IUPAC Name(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
SMILESC=C(F)/C=C(/OCCN1CCC(CNC(C(/C=C\CC)=N/C)c2ccc(Cl)cc2)CC1)C(=C)F
InChIInChI=1S/C27H36ClF2N3O/c1-5-6-7-25(31-4)27(23-8-10-24(28)11-9-23)32-19-22-12-14-33(15-13-22)16-17-34-26(21(3)30)18-20(2)29/h6-11,18,22,27,32H,2-3,5,12-17,19H2,1,4H3/b7-6-,26-18+,31-25+
InChIKeyYFDCJLUPKUGNNS-RWISBZRYSA-N
XLogP6.59
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.05
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
The IUPAC name of (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine (CID 145107767) is (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine is C=C(F)/C=C(/OCCN1CCC(CNC(C(/C=C\CC)=N/C)c2ccc(Cl)cc2)CC1)C(=C)F.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
The InChIKey is YFDCJLUPKUGNNS-RWISBZRYSA-N. The full InChI is InChI=1S/C27H36ClF2N3O/c1-5-6-7-25(31-4)27(23-8-10-24(28)11-9-23)32-19-22-12-14-33(15-13-22)16-17-34-26(21(3)30)18-20(2)29/h6-11,18,22,27,32H,2-3,5,12-17,19H2,1,4H3/b7-6-,26-18+,31-25+.
What are the key properties of (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine has a molecular weight of 492.05 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine is sourced from PubChem (CID 145107767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).