(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol

C22H26Cl2N2O3 — CID 129118190

IUPAC(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol
SMILES[H]/N=C/c1cccc(OC[C@@H](O)CCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H26Cl2N2O3/c23-21-5-4-20(13-22(21)24)29-18-7-10-26(11-8-18)9-6-17(27)15-28-19-3-1-2-16(12-19)14-25/h1-5,12-14,17-18,25,27H,6-11,15H2/b25-14+/t17-/m0/s1
InChIKeyCMAWCNSTJKKXSU-YSGZUTGPSA-N
MW437.37 g/mol
LogP4.66
Rot. Bonds9

About (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol

(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol (PubChem CID 129118190) has the molecular formula C22H26Cl2N2O3 and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol
PubChem CID129118190
Molecular FormulaC22H26Cl2N2O3
Molecular Weight437.37 g/mol
Exact Mass436.13
IUPAC Name(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol
SMILES[H]/N=C/c1cccc(OC[C@@H](O)CCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C22H26Cl2N2O3/c23-21-5-4-20(13-22(21)24)29-18-7-10-26(11-8-18)9-6-17(27)15-28-19-3-1-2-16(12-19)14-25/h1-5,12-14,17-18,25,27H,6-11,15H2/b25-14+/t17-/m0/s1
InChIKeyCMAWCNSTJKKXSU-YSGZUTGPSA-N
XLogP4.66
TPSA65.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041982
1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride
CID 70139999
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
(E)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 141026984
(E)-3-amino-N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-2-methanimidoylprop-2-enamide
CID 142274557
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468
(2R)-1-[[1-[(2R)-3-(3,4-dichlorophenoxy)-2-hydroxypropyl]piperidin-4-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 138517895
2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethanesulfonyl chloride
CID 87826645
methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
CID 10141592
3-(2-aminoethoxy)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10161188
2-[(2R)-2-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]morpholin-4-yl]benzoic acid
CID 10217219

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol?
The IUPAC name of (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol (CID 129118190) is (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol.
What is the SMILES notation for (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol?
The canonical SMILES for (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol is [H]/N=C/c1cccc(OC[C@@H](O)CCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol?
The InChIKey is CMAWCNSTJKKXSU-YSGZUTGPSA-N. The full InChI is InChI=1S/C22H26Cl2N2O3/c23-21-5-4-20(13-22(21)24)29-18-7-10-26(11-8-18)9-6-17(27)15-28-19-3-1-2-16(12-19)14-25/h1-5,12-14,17-18,25,27H,6-11,15H2/b25-14+/t17-/m0/s1.
What are the key properties of (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol?
(2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol has a molecular weight of 437.37 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-1-(3-methanimidoylphenoxy)butan-2-ol is sourced from PubChem (CID 129118190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).