2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide

C25H32F2N4 — CID 142126871

IUPAC2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide
SMILESCCCNC1C(F)=CC(F)=C/C1=C(/C)N/C(=N/Cc1ccccc1)C1=C(N)CCCC1
InChIInChI=1S/C25H32F2N4/c1-3-13-29-24-21(14-19(26)15-22(24)27)17(2)31-25(20-11-7-8-12-23(20)28)30-16-18-9-5-4-6-10-18/h4-6,9-10,14-15,24,29H,3,7-8,11-13,16,28H2,1-2H3,(H,30,31)/b21-17+
InChIKeyCUUIVONFUHPJNX-HEHNFIMWSA-N
MW426.56 g/mol
LogP5.32
Rot. Bonds7

About 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide

2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide (PubChem CID 142126871) has the molecular formula C25H32F2N4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide.

Molecular Properties

Compound Name2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide
PubChem CID142126871
Molecular FormulaC25H32F2N4
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide
SMILESCCCNC1C(F)=CC(F)=C/C1=C(/C)N/C(=N/Cc1ccccc1)C1=C(N)CCCC1
InChIInChI=1S/C25H32F2N4/c1-3-13-29-24-21(14-19(26)15-22(24)27)17(2)31-25(20-11-7-8-12-23(20)28)30-16-18-9-5-4-6-10-18/h4-6,9-10,14-15,24,29H,3,7-8,11-13,16,28H2,1-2H3,(H,30,31)/b21-17+
InChIKeyCUUIVONFUHPJNX-HEHNFIMWSA-N
XLogP5.32
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide?
The IUPAC name of 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide (CID 142126871) is 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide.
What is the SMILES notation for 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide?
The canonical SMILES for 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide is CCCNC1C(F)=CC(F)=C/C1=C(/C)N/C(=N/Cc1ccccc1)C1=C(N)CCCC1.
What is the InChIKey of 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide?
The InChIKey is CUUIVONFUHPJNX-HEHNFIMWSA-N. The full InChI is InChI=1S/C25H32F2N4/c1-3-13-29-24-21(14-19(26)15-22(24)27)17(2)31-25(20-11-7-8-12-23(20)28)30-16-18-9-5-4-6-10-18/h4-6,9-10,14-15,24,29H,3,7-8,11-13,16,28H2,1-2H3,(H,30,31)/b21-17+.
What are the key properties of 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide?
2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide has a molecular weight of 426.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-benzyl-N-[(1E)-1-[3,5-difluoro-6-(propylamino)cyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexene-1-carboximidamide is sourced from PubChem (CID 142126871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).