N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine

C27H38FN5 — CID 143376377

IUPACN-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine
SMILESC=N/C=C\C(=N/CNC1CCCCC1)\C(C)=C(\N=C(/C)C1CCNCC1)c1cccc(F)c1
InChIInChI=1S/C27H38FN5/c1-20(26(14-15-29-3)32-19-31-25-10-5-4-6-11-25)27(23-8-7-9-24(28)18-23)33-21(2)22-12-16-30-17-13-22/h7-9,14-15,18,22,25,30-31H,3-6,10-13,16-17,19H2,1-2H3/b15-14-,27-20+,32-26+,33-21+
InChIKeyCOSSAOLIJPMVFS-PJHGTULTSA-N
MW451.63 g/mol
LogP5.55
Rot. Bonds9

About N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine

N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine (PubChem CID 143376377) has the molecular formula C27H38FN5 and a molecular weight of 451.63 g/mol. Its IUPAC name is N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine
PubChem CID143376377
Molecular FormulaC27H38FN5
Molecular Weight451.63 g/mol
Exact Mass451.31
IUPAC NameN-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine
SMILESC=N/C=C\C(=N/CNC1CCCCC1)\C(C)=C(\N=C(/C)C1CCNCC1)c1cccc(F)c1
InChIInChI=1S/C27H38FN5/c1-20(26(14-15-29-3)32-19-31-25-10-5-4-6-11-25)27(23-8-7-9-24(28)18-23)33-21(2)22-12-16-30-17-13-22/h7-9,14-15,18,22,25,30-31H,3-6,10-13,16-17,19H2,1-2H3/b15-14-,27-20+,32-26+,33-21+
InChIKeyCOSSAOLIJPMVFS-PJHGTULTSA-N
XLogP5.55
TPSA61.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine?
The IUPAC name of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine (CID 143376377) is N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine.
What is the SMILES notation for N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine?
The canonical SMILES for N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine is C=N/C=C\C(=N/CNC1CCCCC1)\C(C)=C(\N=C(/C)C1CCNCC1)c1cccc(F)c1.
What is the InChIKey of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine?
The InChIKey is COSSAOLIJPMVFS-PJHGTULTSA-N. The full InChI is InChI=1S/C27H38FN5/c1-20(26(14-15-29-3)32-19-31-25-10-5-4-6-11-25)27(23-8-7-9-24(28)18-23)33-21(2)22-12-16-30-17-13-22/h7-9,14-15,18,22,25,30-31H,3-6,10-13,16-17,19H2,1-2H3/b15-14-,27-20+,32-26+,33-21+.
What are the key properties of N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine?
N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine has a molecular weight of 451.63 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-[(1E,4Z)-1-(3-fluorophenyl)-2-methyl-5-(methylideneamino)-1-(1-piperidin-4-ylethylideneamino)penta-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine is sourced from PubChem (CID 143376377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).