4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane

C37H51F2N3 — CID 145352129

IUPAC4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane
SMILESC/N=C(\N)c1ccc(C2=C(c3ccc(C)cc3)c3ccc(N)cc3CCC2)cc1F.CCCC(C)CC.CCCCF
InChIInChI=1S/C26H26FN3.C7H16.C4H9F/c1-16-6-8-17(9-7-16)25-21(5-3-4-18-14-20(28)11-13-22(18)25)19-10-12-23(24(27)15-19)26(29)30-2;1-4-6-7(3)5-2;1-2-3-4-5/h6-15H,3-5,28H2,1-2H3,(H2,29,30);7H,4-6H2,1-3H3;2-4H2,1H3
InChIKeyPGXYAKWBAOBLTD-UHFFFAOYSA-N
MW575.83 g/mol
LogP9.94
Rot. Bonds8

About 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane

4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane (PubChem CID 145352129) has the molecular formula C37H51F2N3 and a molecular weight of 575.83 g/mol. Its IUPAC name is 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane.

Molecular Properties

Compound Name4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane
PubChem CID145352129
Molecular FormulaC37H51F2N3
Molecular Weight575.83 g/mol
Exact Mass575.41
IUPAC Name4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane
SMILESC/N=C(\N)c1ccc(C2=C(c3ccc(C)cc3)c3ccc(N)cc3CCC2)cc1F.CCCC(C)CC.CCCCF
InChIInChI=1S/C26H26FN3.C7H16.C4H9F/c1-16-6-8-17(9-7-16)25-21(5-3-4-18-14-20(28)11-13-22(18)25)19-10-12-23(24(27)15-19)26(29)30-2;1-4-6-7(3)5-2;1-2-3-4-5/h6-15H,3-5,28H2,1-2H3,(H2,29,30);7H,4-6H2,1-3H3;2-4H2,1H3
InChIKeyPGXYAKWBAOBLTD-UHFFFAOYSA-N
XLogP9.94
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane with MolForge

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

Launch Full Analysis

Related Compounds

6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane
CID 145352324
5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane
CID 145352120
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-hexan-3-yloxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane
CID 145352152
4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluorobenzonitrile
CID 145352379
1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane
CID 169239236
1-fluorobutane;6-(1-methylbenzimidazol-5-yl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;methylcyclopentane
CID 145352146
4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane
CID 156716345
5-[4-[2-[(4-fluoro-2-methylbutan-2-yl)oxymethyl]pentyl]phenyl]-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 145352127
6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 156716327
5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-(4-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 130357543
6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 142351276
6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
CID 166841599

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane?
The IUPAC name of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane (CID 145352129) is 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane.
What is the SMILES notation for 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane?
The canonical SMILES for 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane is C/N=C(\N)c1ccc(C2=C(c3ccc(C)cc3)c3ccc(N)cc3CCC2)cc1F.CCCC(C)CC.CCCCF.
What is the InChIKey of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane?
The InChIKey is PGXYAKWBAOBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3.C7H16.C4H9F/c1-16-6-8-17(9-7-16)25-21(5-3-4-18-14-20(28)11-13-22(18)25)19-10-12-23(24(27)15-19)26(29)30-2;1-4-6-7(3)5-2;1-2-3-4-5/h6-15H,3-5,28H2,1-2H3,(H2,29,30);7H,4-6H2,1-3H3;2-4H2,1H3.
What are the key properties of 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane?
4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane has a molecular weight of 575.83 g/mol, XLogP of 9.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane is sourced from PubChem (CID 145352129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).