1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone

C25H30Cl3N3O — CID 78120941

IUPAC1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC(c3ccc(Cl)c(NC(C)c4ccc(Cl)cc4Cl)c3)CC2)C1
InChIInChI=1S/C25H30Cl3N3O/c1-16(22-5-4-20(26)14-24(22)28)29-25-13-19(3-6-23(25)27)18-7-10-30(11-8-18)21-9-12-31(15-21)17(2)32/h3-6,13-14,16,18,21,29H,7-12,15H2,1-2H3
InChIKeyQMZYKDBEKBVIEX-UHFFFAOYSA-N
MW494.89 g/mol
LogP6.62
Rot. Bonds5

About 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone

1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 78120941) has the molecular formula C25H30Cl3N3O and a molecular weight of 494.89 g/mol. Its IUPAC name is 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID78120941
Molecular FormulaC25H30Cl3N3O
Molecular Weight494.89 g/mol
Exact Mass493.15
IUPAC Name1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCC(c3ccc(Cl)c(NC(C)c4ccc(Cl)cc4Cl)c3)CC2)C1
InChIInChI=1S/C25H30Cl3N3O/c1-16(22-5-4-20(26)14-24(22)28)29-25-13-19(3-6-23(25)27)18-7-10-30(11-8-18)21-9-12-31(15-21)17(2)32/h3-6,13-14,16,18,21,29H,7-12,15H2,1-2H3
InChIKeyQMZYKDBEKBVIEX-UHFFFAOYSA-N
XLogP6.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
CID 134602009
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline
CID 126578469
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[1-[(3S)-piperidin-3-yl]piperidin-4-yl]aniline
CID 86689044
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
CID 71582553
[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]cyclohexyl]-morpholin-4-ylmethanone
CID 130460367
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone (CID 78120941) is 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(N2CCC(c3ccc(Cl)c(NC(C)c4ccc(Cl)cc4Cl)c3)CC2)C1.
What is the InChIKey of 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is QMZYKDBEKBVIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3N3O/c1-16(22-5-4-20(26)14-24(22)28)29-25-13-19(3-6-23(25)27)18-7-10-30(11-8-18)21-9-12-31(15-21)17(2)32/h3-6,13-14,16,18,21,29H,7-12,15H2,1-2H3.
What are the key properties of 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone?
1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 494.89 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78120941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).