4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline

C25H33F2N5O — CID 163678782

IUPAC4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
SMILES[H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCC(=C(C)N)/C(C)=N/C)ccc1NC
InChIInChI=1S/C25H33F2N5O/c1-15(28)18(16(2)30-3)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(31-4)20(13-17)22(29)14-32(5)6/h7-10,13,29,31H,11-12,14,28H2,1-6H3/b18-15?,29-22+,30-16+
InChIKeyRCHKXORGVWXNPI-XLWNKZEQSA-N
MW457.57 g/mol
LogP4.70
Rot. Bonds10

About 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline

4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline (PubChem CID 163678782) has the molecular formula C25H33F2N5O and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
PubChem CID163678782
Molecular FormulaC25H33F2N5O
Molecular Weight457.57 g/mol
Exact Mass457.27
IUPAC Name4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
SMILES[H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCC(=C(C)N)/C(C)=N/C)ccc1NC
InChIInChI=1S/C25H33F2N5O/c1-15(28)18(16(2)30-3)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(31-4)20(13-17)22(29)14-32(5)6/h7-10,13,29,31H,11-12,14,28H2,1-6H3/b18-15?,29-22+,30-16+
InChIKeyRCHKXORGVWXNPI-XLWNKZEQSA-N
XLogP4.70
TPSA86.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
The IUPAC name of 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline (CID 163678782) is 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline.
What is the SMILES notation for 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
The canonical SMILES for 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline is [H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCC(=C(C)N)/C(C)=N/C)ccc1NC.
What is the InChIKey of 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
The InChIKey is RCHKXORGVWXNPI-XLWNKZEQSA-N. The full InChI is InChI=1S/C25H33F2N5O/c1-15(28)18(16(2)30-3)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(31-4)20(13-17)22(29)14-32(5)6/h7-10,13,29,31H,11-12,14,28H2,1-6H3/b18-15?,29-22+,30-16+.
What are the key properties of 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline has a molecular weight of 457.57 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-enoxy]-3,4-difluorophenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline is sourced from PubChem (CID 163678782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).