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

C24H30Cl3N3 — CID 71582553

IUPAC2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
SMILESC[C@@H](Nc1cc(C2CCN(C3CCCNC3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl3N3/c1-16(21-6-5-19(25)14-23(21)27)29-24-13-18(4-7-22(24)26)17-8-11-30(12-9-17)20-3-2-10-28-15-20/h4-7,13-14,16-17,20,28-29H,2-3,8-12,15H2,1H3/t16-,20?/m1/s1
InChIKeyWECHZGLBVLBXDS-QRIPLOBPSA-N
MW466.88 g/mol
LogP6.75
Rot. Bonds5

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

2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline (PubChem CID 71582553) has the molecular formula C24H30Cl3N3 and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
PubChem CID71582553
Molecular FormulaC24H30Cl3N3
Molecular Weight466.88 g/mol
Exact Mass465.15
IUPAC Name2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
SMILESC[C@@H](Nc1cc(C2CCN(C3CCCNC3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H30Cl3N3/c1-16(21-6-5-19(25)14-23(21)27)29-24-13-18(4-7-22(24)26)17-8-11-30(12-9-17)20-3-2-10-28-15-20/h4-7,13-14,16-17,20,28-29H,2-3,8-12,15H2,1H3/t16-,20?/m1/s1
InChIKeyWECHZGLBVLBXDS-QRIPLOBPSA-N
XLogP6.75
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.88
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline?
The IUPAC name of 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline (CID 71582553) is 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline?
The canonical SMILES for 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline is C[C@@H](Nc1cc(C2CCN(C3CCCNC3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline?
The InChIKey is WECHZGLBVLBXDS-QRIPLOBPSA-N. The full InChI is InChI=1S/C24H30Cl3N3/c1-16(21-6-5-19(25)14-23(21)27)29-24-13-18(4-7-22(24)26)17-8-11-30(12-9-17)20-3-2-10-28-15-20/h4-7,13-14,16-17,20,28-29H,2-3,8-12,15H2,1H3/t16-,20?/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline?
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline has a molecular weight of 466.88 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline is sourced from PubChem (CID 71582553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).