2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

C24H30Cl2N4O — CID 44586854

IUPAC2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2N4O/c1-27(20-9-10-22(25)23(26)15-20)18-24(31)30-14-13-29(19-7-3-2-4-8-19)17-21(30)16-28-11-5-6-12-28/h2-4,7-10,15,21H,5-6,11-14,16-18H2,1H3
InChIKeyYCQVUICBLXERSU-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.24
Rot. Bonds6

About 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 44586854) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID44586854
Molecular FormulaC24H30Cl2N4O
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC Name2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2N4O/c1-27(20-9-10-22(25)23(26)15-20)18-24(31)30-14-13-29(19-7-3-2-4-8-19)17-21(30)16-28-11-5-6-12-28/h2-4,7-10,15,21H,5-6,11-14,16-18H2,1H3
InChIKeyYCQVUICBLXERSU-UHFFFAOYSA-N
XLogP4.24
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (CID 44586854) is 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(c2ccccc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is YCQVUICBLXERSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O/c1-27(20-9-10-22(25)23(26)15-20)18-24(31)30-14-13-29(19-7-3-2-4-8-19)17-21(30)16-28-11-5-6-12-28/h2-4,7-10,15,21H,5-6,11-14,16-18H2,1H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 461.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-1-[4-phenyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 44586854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).