3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C22H27Cl2N3OS — CID 118354332

IUPAC3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(/C=C/c2cccs2)c(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N3OS/c1-15(25-22(28)27(3)17-10-12-26(2)13-11-17)19-9-7-16(20(23)21(19)24)6-8-18-5-4-14-29-18/h4-9,14-15,17H,10-13H2,1-3H3,(H,25,28)/b8-6+
InChIKeyDGAVCFUEOPBGDH-SOFGYWHQSA-N
MW452.45 g/mol
LogP6.02
Rot. Bonds5

About 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 118354332) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID118354332
Molecular FormulaC22H27Cl2N3OS
Molecular Weight452.45 g/mol
Exact Mass451.13
IUPAC Name3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(/C=C/c2cccs2)c(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N3OS/c1-15(25-22(28)27(3)17-10-12-26(2)13-11-17)19-9-7-16(20(23)21(19)24)6-8-18-5-4-14-29-18/h4-9,14-15,17H,10-13H2,1-3H3,(H,25,28)/b8-6+
InChIKeyDGAVCFUEOPBGDH-SOFGYWHQSA-N
XLogP6.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 118354332) is 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(/C=C/c2cccs2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is DGAVCFUEOPBGDH-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H27Cl2N3OS/c1-15(25-22(28)27(3)17-10-12-26(2)13-11-17)19-9-7-16(20(23)21(19)24)6-8-18-5-4-14-29-18/h4-9,14-15,17H,10-13H2,1-3H3,(H,25,28)/b8-6+.
What are the key properties of 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 452.45 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-dichloro-4-[(E)-2-thiophen-2-ylethenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 118354332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).