[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol

C26H28Cl3N3O — CID 59834776

IUPAC[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
SMILESOC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCNCC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H28Cl3N3O/c27-21-3-1-2-20(12-21)17-4-6-18(7-5-17)25(19-8-10-30-11-9-19)16-31-26(33)32-24-14-22(28)13-23(29)15-24/h1-7,12-15,19,25-26,30-33H,8-11,16H2
InChIKeyOTIPLKKADLJDQC-UHFFFAOYSA-N
MW504.89 g/mol
LogP6.37
Rot. Bonds8

About [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol

[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol (PubChem CID 59834776) has the molecular formula C26H28Cl3N3O and a molecular weight of 504.89 g/mol. Its IUPAC name is [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol.

Molecular Properties

Compound Name[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
PubChem CID59834776
Molecular FormulaC26H28Cl3N3O
Molecular Weight504.89 g/mol
Exact Mass503.13
IUPAC Name[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
SMILESOC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCNCC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H28Cl3N3O/c27-21-3-1-2-20(12-21)17-4-6-18(7-5-17)25(19-8-10-30-11-9-19)16-31-26(33)32-24-14-22(28)13-23(29)15-24/h1-7,12-15,19,25-26,30-33H,8-11,16H2
InChIKeyOTIPLKKADLJDQC-UHFFFAOYSA-N
XLogP6.37
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(R)-[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol
CID 148829243
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
CID 59834762
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 59834754
(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol
CID 59834772
(R)-(3-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314128
N-(3-chlorophenyl)-3-piperidin-4-ylbutanamide
CID 119671037
N-[2-[3-(3-chlorophenyl)phenyl]ethyl]piperidin-4-amine
CID 69343769
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824
N-(3-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006640
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119745181
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
CID 20792865
2-phenyl-2-piperidin-4-ylethanol
CID 67125295

Frequently Asked Questions

What is the IUPAC name of [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol?
The IUPAC name of [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol (CID 59834776) is [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol.
What is the SMILES notation for [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol?
The canonical SMILES for [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol is OC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCNCC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol?
The InChIKey is OTIPLKKADLJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N3O/c27-21-3-1-2-20(12-21)17-4-6-18(7-5-17)25(19-8-10-30-11-9-19)16-31-26(33)32-24-14-22(28)13-23(29)15-24/h1-7,12-15,19,25-26,30-33H,8-11,16H2.
What are the key properties of [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol?
[[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol has a molecular weight of 504.89 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-(3-chlorophenyl)phenyl]-2-piperidin-4-ylethyl]amino]-(3,5-dichloroanilino)methanol is sourced from PubChem (CID 59834776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).