2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol

C32H39ClN6O — CID 69176425

IUPAC2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol
SMILESOCC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C32H39ClN6O/c33-29-7-5-6-28(20-29)32(25-40)38-21-26-10-12-27(13-11-26)24-39(18-16-34-22-30-8-1-3-14-36-30)19-17-35-23-31-9-2-4-15-37-31/h1-15,20,32,34-35,38,40H,16-19,21-25H2
InChIKeyZSZDQDWYLNAKJS-UHFFFAOYSA-N
MW559.16 g/mol
LogP4.33
Rot. Bonds17

About 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol

2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol (PubChem CID 69176425) has the molecular formula C32H39ClN6O and a molecular weight of 559.16 g/mol. Its IUPAC name is 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol
PubChem CID69176425
Molecular FormulaC32H39ClN6O
Molecular Weight559.16 g/mol
Exact Mass558.29
IUPAC Name2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol
SMILESOCC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C32H39ClN6O/c33-29-7-5-6-28(20-29)32(25-40)38-21-26-10-12-27(13-11-26)24-39(18-16-34-22-30-8-1-3-14-36-30)19-17-35-23-31-9-2-4-15-37-31/h1-15,20,32,34-35,38,40H,16-19,21-25H2
InChIKeyZSZDQDWYLNAKJS-UHFFFAOYSA-N
XLogP4.33
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.16
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-1-phenylpropane-1,3-diol
CID 59750951
N'-[[4-[[2-(4-chlorophenyl)ethylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 59750989
N'-[(4-chlorophenyl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102163295
N'-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[(2,3,5-trichlorophenyl)methyl]-N'-[2-[(2,3,5-trichlorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750954
2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]propanoic acid;2-thiabicyclo[3.1.0]hexa-1(5),3-dien-6-one
CID 69033907
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 4719779
(2S)-2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11238836
N',N'-bis[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 102390835
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol?
The IUPAC name of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol (CID 69176425) is 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol.
What is the SMILES notation for 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol?
The canonical SMILES for 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol is OCC(NCc1ccc(CN(CCNCc2ccccn2)CCNCc2ccccn2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol?
The InChIKey is ZSZDQDWYLNAKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O/c33-29-7-5-6-28(20-29)32(25-40)38-21-26-10-12-27(13-11-26)24-39(18-16-34-22-30-8-1-3-14-36-30)19-17-35-23-31-9-2-4-15-37-31/h1-15,20,32,34-35,38,40H,16-19,21-25H2.
What are the key properties of 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol?
2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol has a molecular weight of 559.16 g/mol, XLogP of 4.33, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[bis[2-(pyridin-2-ylmethylamino)ethyl]amino]methyl]phenyl]methylamino]-2-(3-chlorophenyl)ethanol is sourced from PubChem (CID 69176425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).