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

C27H35Cl3N4O — CID 126578490

IUPAC1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCC(Nc1cc(N2CCC(C3CCN(C(=O)CN(C)C)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H35Cl3N4O/c1-18(23-6-4-21(28)14-25(23)30)31-26-15-22(5-7-24(26)29)33-11-8-19(9-12-33)20-10-13-34(16-20)27(35)17-32(2)3/h4-7,14-15,18-20,31H,8-13,16-17H2,1-3H3
InChIKeyRZSAUVLMYBHQRQ-UHFFFAOYSA-N
MW537.96 g/mol
LogP6.45
Rot. Bonds7

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

1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 126578490) has the molecular formula C27H35Cl3N4O and a molecular weight of 537.96 g/mol. Its IUPAC name is 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID126578490
Molecular FormulaC27H35Cl3N4O
Molecular Weight537.96 g/mol
Exact Mass536.19
IUPAC Name1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCC(Nc1cc(N2CCC(C3CCN(C(=O)CN(C)C)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H35Cl3N4O/c1-18(23-6-4-21(28)14-25(23)30)31-26-15-22(5-7-24(26)29)33-11-8-19(9-12-33)20-10-13-34(16-20)27(35)17-32(2)3/h4-7,14-15,18-20,31H,8-13,16-17H2,1-3H3
InChIKeyRZSAUVLMYBHQRQ-UHFFFAOYSA-N
XLogP6.45
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
CID 78120941
(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
CID 134602009
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 126578490) is 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CC(Nc1cc(N2CCC(C3CCN(C(=O)CN(C)C)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is RZSAUVLMYBHQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl3N4O/c1-18(23-6-4-21(28)14-25(23)30)31-26-15-22(5-7-24(26)29)33-11-8-19(9-12-33)20-10-13-34(16-20)27(35)17-32(2)3/h4-7,14-15,18-20,31H,8-13,16-17H2,1-3H3.
What are the key properties of 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 537.96 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 126578490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).