[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol

C25H32Cl3N3O — CID 86689053

IUPAC[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
SMILESC[C@@H](Nc1cc(N2CCN(C3CCCC(CO)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl3N3O/c1-17(22-7-5-19(26)14-24(22)28)29-25-15-21(6-8-23(25)27)31-11-9-30(10-12-31)20-4-2-3-18(13-20)16-32/h5-8,14-15,17-18,20,29,32H,2-4,9-13,16H2,1H3/t17-,18?,20?/m1/s1
InChIKeyDHTHCXHTYBJABG-PGYGNJIDSA-N
MW496.91 g/mol
LogP6.49
Rot. Bonds6

About [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol

[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol (PubChem CID 86689053) has the molecular formula C25H32Cl3N3O and a molecular weight of 496.91 g/mol. Its IUPAC name is [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
PubChem CID86689053
Molecular FormulaC25H32Cl3N3O
Molecular Weight496.91 g/mol
Exact Mass495.16
IUPAC Name[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
SMILESC[C@@H](Nc1cc(N2CCN(C3CCCC(CO)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl3N3O/c1-17(22-7-5-19(26)14-24(22)28)29-25-15-21(6-8-23(25)27)31-11-9-30(10-12-31)20-4-2-3-18(13-20)16-32/h5-8,14-15,17-18,20,29,32H,2-4,9-13,16H2,1H3/t17-,18?,20?/m1/s1
InChIKeyDHTHCXHTYBJABG-PGYGNJIDSA-N
XLogP6.49
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
trans-(1R,3R)-3-[4-[4-chloro-3-[1-(2-chloro-4-methylphenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 165109769
(3S)-3-[(3S)-4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]-3-methylpiperazin-1-yl]cyclohexane-1-carboxylic acid
CID 164795165
[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
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
N-[1-[1-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperidine-4-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 71582386
2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
CID 86689055
[4-[3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-methylsulfonylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 71581883

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol?
The IUPAC name of [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol (CID 86689053) is [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol.
What is the SMILES notation for [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol?
The canonical SMILES for [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol is C[C@@H](Nc1cc(N2CCN(C3CCCC(CO)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol?
The InChIKey is DHTHCXHTYBJABG-PGYGNJIDSA-N. The full InChI is InChI=1S/C25H32Cl3N3O/c1-17(22-7-5-19(26)14-24(22)28)29-25-15-21(6-8-23(25)27)31-11-9-30(10-12-31)20-4-2-3-18(13-20)16-32/h5-8,14-15,17-18,20,29,32H,2-4,9-13,16H2,1H3/t17-,18?,20?/m1/s1.
What are the key properties of [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol?
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol has a molecular weight of 496.91 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol is sourced from PubChem (CID 86689053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).