2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde

C28H33F2N5O3 — CID 145019713

IUPAC2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESC/N=C(\N)c1ccc(-c2c(F)c(OC)cc(OC)c2F)cc1N.CN1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C16H17F2N3O2.C12H16N2O/c1-21-16(20)9-5-4-8(6-10(9)19)13-14(17)11(22-2)7-12(23-3)15(13)18;1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h4-7H,19H2,1-3H3,(H2,20,21);2-5,10H,6-9H2,1H3
InChIKeyPIXNKYJBOLQKOS-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.82
Rot. Bonds6

About 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde

2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde (PubChem CID 145019713) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde
PubChem CID145019713
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESC/N=C(\N)c1ccc(-c2c(F)c(OC)cc(OC)c2F)cc1N.CN1CCN(c2ccc(C=O)cc2)CC1
InChIInChI=1S/C16H17F2N3O2.C12H16N2O/c1-21-16(20)9-5-4-8(6-10(9)19)13-14(17)11(22-2)7-12(23-3)15(13)18;1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h4-7H,19H2,1-3H3,(H2,20,21);2-5,10H,6-9H2,1H3
InChIKeyPIXNKYJBOLQKOS-UHFFFAOYSA-N
XLogP3.82
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129308288
2-amino-4-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenecarboximidamide
CID 145192738
2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide
CID 145192757
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 145192711
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-methylpyridine-3-carboximidamide;pyridine-4-carbaldehyde
CID 145019693
4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
CID 63609039
4-(4-formylphenyl)-2-methoxybenzoic acid
CID 53225183

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde (CID 145019713) is 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde is C/N=C(\N)c1ccc(-c2c(F)c(OC)cc(OC)c2F)cc1N.CN1CCN(c2ccc(C=O)cc2)CC1.
What is the InChIKey of 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde?
The InChIKey is PIXNKYJBOLQKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2.C12H16N2O/c1-21-16(20)9-5-4-8(6-10(9)19)13-14(17)11(22-2)7-12(23-3)15(13)18;1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h4-7H,19H2,1-3H3,(H2,20,21);2-5,10H,6-9H2,1H3.
What are the key properties of 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde?
2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde has a molecular weight of 525.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 145019713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).