N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide

C22H26Cl2FN3 — CID 146274074

IUPACN-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide
SMILESC=C(C(=C)N(CCC)/C(=N/C)c1cccc(C)n1)C1=CCC(C)(F)C(Cl)=C1Cl
InChIInChI=1S/C22H26Cl2FN3/c1-7-13-28(21(26-6)18-10-8-9-14(2)27-18)16(4)15(3)17-11-12-22(5,25)20(24)19(17)23/h8-11H,3-4,7,12-13H2,1-2,5-6H3/b26-21+
InChIKeyBNBCEVMEYKXPFW-YYADALCUSA-N
MW422.38 g/mol
LogP6.30
Rot. Bonds6

About N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide

N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide (PubChem CID 146274074) has the molecular formula C22H26Cl2FN3 and a molecular weight of 422.38 g/mol. Its IUPAC name is N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide
PubChem CID146274074
Molecular FormulaC22H26Cl2FN3
Molecular Weight422.38 g/mol
Exact Mass421.15
IUPAC NameN-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide
SMILESC=C(C(=C)N(CCC)/C(=N/C)c1cccc(C)n1)C1=CCC(C)(F)C(Cl)=C1Cl
InChIInChI=1S/C22H26Cl2FN3/c1-7-13-28(21(26-6)18-10-8-9-14(2)27-18)16(4)15(3)17-11-12-22(5,25)20(24)19(17)23/h8-11H,3-4,7,12-13H2,1-2,5-6H3/b26-21+
InChIKeyBNBCEVMEYKXPFW-YYADALCUSA-N
XLogP6.30
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide?
The IUPAC name of N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide (CID 146274074) is N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide.
What is the SMILES notation for N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide?
The canonical SMILES for N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide is C=C(C(=C)N(CCC)/C(=N/C)c1cccc(C)n1)C1=CCC(C)(F)C(Cl)=C1Cl.
What is the InChIKey of N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide?
The InChIKey is BNBCEVMEYKXPFW-YYADALCUSA-N. The full InChI is InChI=1S/C22H26Cl2FN3/c1-7-13-28(21(26-6)18-10-8-9-14(2)27-18)16(4)15(3)17-11-12-22(5,25)20(24)19(17)23/h8-11H,3-4,7,12-13H2,1-2,5-6H3/b26-21+.
What are the key properties of N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide?
N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide has a molecular weight of 422.38 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dichloro-4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dien-2-yl]-N',6-dimethyl-N-propylpyridine-2-carboximidamide is sourced from PubChem (CID 146274074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).