N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide

C28H31FN4O — CID 54080712

IUPACN-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCOc1ccccc1/N=C(/N=C(Nc1ccc(F)cc1)c1ccccc1C)N1CCCCC1C
InChIInChI=1S/C28H31FN4O/c1-20-10-4-5-12-24(20)27(30-23-17-15-22(29)16-18-23)32-28(33-19-9-8-11-21(33)2)31-25-13-6-7-14-26(25)34-3/h4-7,10,12-18,21H,8-9,11,19H2,1-3H3,(H,30,31,32)
InChIKeyMMXHDJZJFPVUCM-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.56
Rot. Bonds4

About N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide

N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide (PubChem CID 54080712) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
PubChem CID54080712
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC NameN-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCOc1ccccc1/N=C(/N=C(Nc1ccc(F)cc1)c1ccccc1C)N1CCCCC1C
InChIInChI=1S/C28H31FN4O/c1-20-10-4-5-12-24(20)27(30-23-17-15-22(29)16-18-23)32-28(33-19-9-8-11-21(33)2)31-25-13-6-7-14-26(25)34-3/h4-7,10,12-18,21H,8-9,11,19H2,1-3H3,(H,30,31,32)
InChIKeyMMXHDJZJFPVUCM-UHFFFAOYSA-N
XLogP6.56
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2'-Fluorobiphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602687
Benzamidine, N-(p-(2-(diisopropylamino)ethoxy)phenyl)-N'-2,3-xylyl-
CID 207899
N'-(4-fluorophenyl)-4-methoxy-N-phenylbenzenecarboximidamide
CID 72375500
N-(3-fluorophenyl)-4-methoxy-N'-phenylbenzenecarboximidamide
CID 72375502
N-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-amine
CID 12349060
1-cyano-2-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxyphenyl)guanidine
CID 172718768
Benzamidine, N-(o-(2-(diisopropylamino)ethoxy)phenyl)-N'-phenyl-, dihydrochloride
CID 54630
N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide
CID 45261711
N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
CID 45264995
N-phenyl-N'-[4-(2-piperidin-1-ylethoxy)phenyl]benzenecarboximidamide;hydrobromide
CID 45265032
1-[[2-(4-Fluorophenyl)phenyl]methyl]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 172443151
1-[[2-(3-Fluorophenyl)phenyl]methyl]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 172446142

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide (CID 54080712) is N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide is COc1ccccc1/N=C(/N=C(Nc1ccc(F)cc1)c1ccccc1C)N1CCCCC1C.
What is the InChIKey of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
The InChIKey is MMXHDJZJFPVUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-20-10-4-5-12-24(20)27(30-23-17-15-22(29)16-18-23)32-28(33-19-9-8-11-21(33)2)31-25-13-6-7-14-26(25)34-3/h4-7,10,12-18,21H,8-9,11,19H2,1-3H3,(H,30,31,32).
What are the key properties of N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide has a molecular weight of 458.58 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoroanilino)-(2-methylphenyl)methylidene]-N'-(2-methoxyphenyl)-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 54080712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).