1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine

C30H37F2N7 — CID 176541468

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C26H26F2N2.C4H11N5/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;1-9(2)4(7)8-3(5)6/h1-15,26H,16-20H2;1-2H3,(H5,5,6,7,8)/b7-4+;
InChIKeyHYIAWPAHZQQGGN-KQGICBIGSA-N
MW533.67 g/mol
LogP4.14
Rot. Bonds6

About 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine

1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine (PubChem CID 176541468) has the molecular formula C30H37F2N7 and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine
PubChem CID176541468
Molecular FormulaC30H37F2N7
Molecular Weight533.67 g/mol
Exact Mass533.31
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine
SMILESFc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C26H26F2N2.C4H11N5/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;1-9(2)4(7)8-3(5)6/h1-15,26H,16-20H2;1-2H3,(H5,5,6,7,8)/b7-4+;
InChIKeyHYIAWPAHZQQGGN-KQGICBIGSA-N
XLogP4.14
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
2-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-N,N-diethylaniline
CID 67933536
(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960
[fluoro-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phosphane
CID 143877293
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine
CID 59769476
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride
CID 158905589
2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
CID 90898771
1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 160503508
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
CID 74228003

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine (CID 176541468) is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine is Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1.[H]/N=C(\N)N=C(N)N(C)C.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine?
The InChIKey is HYIAWPAHZQQGGN-KQGICBIGSA-N. The full InChI is InChI=1S/C26H26F2N2.C4H11N5/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;1-9(2)4(7)8-3(5)6/h1-15,26H,16-20H2;1-2H3,(H5,5,6,7,8)/b7-4+;.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine?
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine has a molecular weight of 533.67 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine is sourced from PubChem (CID 176541468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).