1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine

C25H30ClFN6 — CID 89271655

IUPAC1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
SMILESC=C/C(N)=C(\N/C(N)=N/Cc1cccc(F)c1)N(C(=C)c1ccccc1Cl)C1CCNCC1
InChIInChI=1S/C25H30ClFN6/c1-3-23(28)24(32-25(29)31-16-18-7-6-8-19(27)15-18)33(20-11-13-30-14-12-20)17(2)21-9-4-5-10-22(21)26/h3-10,15,20,30H,1-2,11-14,16,28H2,(H3,29,31,32)/b24-23-
InChIKeyCOVRCYSLJGPVLB-VHXPQNKSSA-N
MW469.01 g/mol
LogP3.92
Rot. Bonds8

About 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine

1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 89271655) has the molecular formula C25H30ClFN6 and a molecular weight of 469.01 g/mol. Its IUPAC name is 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID89271655
Molecular FormulaC25H30ClFN6
Molecular Weight469.01 g/mol
Exact Mass468.22
IUPAC Name1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine
SMILESC=C/C(N)=C(\N/C(N)=N/Cc1cccc(F)c1)N(C(=C)c1ccccc1Cl)C1CCNCC1
InChIInChI=1S/C25H30ClFN6/c1-3-23(28)24(32-25(29)31-16-18-7-6-8-19(27)15-18)33(20-11-13-30-14-12-20)17(2)21-9-4-5-10-22(21)26/h3-10,15,20,30H,1-2,11-14,16,28H2,(H3,29,31,32)/b24-23-
InChIKeyCOVRCYSLJGPVLB-VHXPQNKSSA-N
XLogP3.92
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.92
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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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166628449
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166629706
N-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166630308
1,4-bis[(2-chlorophenyl)methyl]-2-(4,5-dihydro-1H-imidazol-2-yl)piperazine
CID 10716140
N-[2-(2-chloro-6-fluorophenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032749
N-(2-chloro-6-fluorobenzyl)-N'-cyanopiperidine-1-carboximidamide
CID 57565626
(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-5H-1,2,4-triazin-3-yl]piperidin-3-amine
CID 67313708
1-[(3R)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-3H-1,2,4-triazin-3-yl]piperidin-3-amine
CID 67313709
(4S,5R)-N-[(2-chloro-3-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-amine
CID 68568712
N-[1-(2-chloro-4-fluorophenyl)-2-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 69189578
4-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)-4-piperazin-1-yl-1H-pyrimidine
CID 69245384
N-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-3-phenylpiperazin-2-imine
CID 71161998

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine (CID 89271655) is 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine is C=C/C(N)=C(\N/C(N)=N/Cc1cccc(F)c1)N(C(=C)c1ccccc1Cl)C1CCNCC1.
What is the InChIKey of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is COVRCYSLJGPVLB-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H30ClFN6/c1-3-23(28)24(32-25(29)31-16-18-7-6-8-19(27)15-18)33(20-11-13-30-14-12-20)17(2)21-9-4-5-10-22(21)26/h3-10,15,20,30H,1-2,11-14,16,28H2,(H3,29,31,32)/b24-23-.
What are the key properties of 1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine?
1-[(1Z)-2-amino-1-[1-(2-chlorophenyl)ethenyl-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 469.01 g/mol, XLogP of 3.92, 8 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-piperidin-4-ylamino]buta-1,3-dienyl]-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 89271655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).