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

C24H29Cl3N4O — CID 44586884

IUPAC1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone
SMILESCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl3N4O/c1-28(19-7-8-22(26)23(27)14-19)17-24(32)31-12-11-30(20-6-4-5-18(25)13-20)16-21(31)15-29-9-2-3-10-29/h4-8,13-14,21H,2-3,9-12,15-17H2,1H3
InChIKeyNCNUMIJKZQTGDR-UHFFFAOYSA-N
MW495.88 g/mol
LogP4.90
Rot. Bonds6

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

1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone (PubChem CID 44586884) has the molecular formula C24H29Cl3N4O and a molecular weight of 495.88 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone
PubChem CID44586884
Molecular FormulaC24H29Cl3N4O
Molecular Weight495.88 g/mol
Exact Mass494.14
IUPAC Name1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone
SMILESCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl3N4O/c1-28(19-7-8-22(26)23(27)14-19)17-24(32)31-12-11-30(20-6-4-5-18(25)13-20)16-21(31)15-29-9-2-3-10-29/h4-8,13-14,21H,2-3,9-12,15-17H2,1H3
InChIKeyNCNUMIJKZQTGDR-UHFFFAOYSA-N
XLogP4.90
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.88
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone (CID 44586884) is 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone is CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone?
The InChIKey is NCNUMIJKZQTGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3N4O/c1-28(19-7-8-22(26)23(27)14-19)17-24(32)31-12-11-30(20-6-4-5-18(25)13-20)16-21(31)15-29-9-2-3-10-29/h4-8,13-14,21H,2-3,9-12,15-17H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone?
1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone has a molecular weight of 495.88 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(3,4-dichloro-N-methylanilino)ethanone is sourced from PubChem (CID 44586884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).