2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline

C23H28Cl3N3 — CID 78120861

IUPAC2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
SMILESCC(Nc1cc(N2CCC(C3CCNC3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl3N3/c1-15(20-4-2-18(24)12-22(20)26)28-23-13-19(3-5-21(23)25)29-10-7-16(8-11-29)17-6-9-27-14-17/h2-5,12-13,15-17,27-28H,6-11,14H2,1H3
InChIKeyNZFZHFVEMQTHAZ-UHFFFAOYSA-N
MW452.86 g/mol
LogP6.65
Rot. Bonds5

About 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline

2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline (PubChem CID 78120861) has the molecular formula C23H28Cl3N3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
PubChem CID78120861
Molecular FormulaC23H28Cl3N3
Molecular Weight452.86 g/mol
Exact Mass451.13
IUPAC Name2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
SMILESCC(Nc1cc(N2CCC(C3CCNC3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H28Cl3N3/c1-15(20-4-2-18(24)12-22(20)26)28-23-13-19(3-5-21(23)25)29-10-7-16(8-11-29)17-6-9-27-14-17/h2-5,12-13,15-17,27-28H,6-11,14H2,1H3
InChIKeyNZFZHFVEMQTHAZ-UHFFFAOYSA-N
XLogP6.65
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
CID 86689055
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-6-methyl-2-[4-[(3R)-piperidin-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 170166724
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline?
The IUPAC name of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline (CID 78120861) is 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline.
What is the SMILES notation for 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline?
The canonical SMILES for 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline is CC(Nc1cc(N2CCC(C3CCNC3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline?
The InChIKey is NZFZHFVEMQTHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3/c1-15(20-4-2-18(24)12-22(20)26)28-23-13-19(3-5-21(23)25)29-10-7-16(8-11-29)17-6-9-27-14-17/h2-5,12-13,15-17,27-28H,6-11,14H2,1H3.
What are the key properties of 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline?
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline has a molecular weight of 452.86 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline is sourced from PubChem (CID 78120861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).