1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine

C26H34ClFN6 — CID 89271632

IUPAC1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine
SMILESC=C/C(N)=C(\N/C(N)=N/CC1=CCCC(F)=C1)N(C[C@@H]1CCCNC1)C(=C)c1ccccc1Cl
InChIInChI=1S/C26H34ClFN6/c1-3-24(29)25(33-26(30)32-16-19-8-6-10-21(28)14-19)34(17-20-9-7-13-31-15-20)18(2)22-11-4-5-12-23(22)27/h3-5,8,11-12,14,20,31H,1-2,6-7,9-10,13,15-17,29H2,(H3,30,32,33)/b25-24-/t20-/m1/s1
InChIKeyHWDIESZQHZHBTL-CPSPCKPPSA-N
MW485.05 g/mol
LogP4.40
Rot. Bonds9

About 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine

1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine (PubChem CID 89271632) has the molecular formula C26H34ClFN6 and a molecular weight of 485.05 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine
PubChem CID89271632
Molecular FormulaC26H34ClFN6
Molecular Weight485.05 g/mol
Exact Mass484.25
IUPAC Name1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine
SMILESC=C/C(N)=C(\N/C(N)=N/CC1=CCCC(F)=C1)N(C[C@@H]1CCCNC1)C(=C)c1ccccc1Cl
InChIInChI=1S/C26H34ClFN6/c1-3-24(29)25(33-26(30)32-16-19-8-6-10-21(28)14-19)34(17-20-9-7-13-31-15-20)18(2)22-11-4-5-12-23(22)27/h3-5,8,11-12,14,20,31H,1-2,6-7,9-10,13,15-17,29H2,(H3,30,32,33)/b25-24-/t20-/m1/s1
InChIKeyHWDIESZQHZHBTL-CPSPCKPPSA-N
XLogP4.40
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine?
The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine (CID 89271632) is 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine?
The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/CC1=CCCC(F)=C1)N(C[C@@H]1CCCNC1)C(=C)c1ccccc1Cl.
What is the InChIKey of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine?
The InChIKey is HWDIESZQHZHBTL-CPSPCKPPSA-N. The full InChI is InChI=1S/C26H34ClFN6/c1-3-24(29)25(33-26(30)32-16-19-8-6-10-21(28)14-19)34(17-20-9-7-13-31-15-20)18(2)22-11-4-5-12-23(22)27/h3-5,8,11-12,14,20,31H,1-2,6-7,9-10,13,15-17,29H2,(H3,30,32,33)/b25-24-/t20-/m1/s1.
What are the key properties of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine?
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine has a molecular weight of 485.05 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-[[(3R)-piperidin-3-yl]methyl]amino]buta-1,3-dienyl]-2-[(5-fluorocyclohexa-1,5-dien-1-yl)methyl]guanidine is sourced from PubChem (CID 89271632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).