1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride

C20H31Cl2N5O4 — CID 70447903

IUPAC1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
SMILESCOCCc1ccc(OCC(O)CNC(C)(C)COc2ccc(NN)nn2)c(Cl)c1.Cl
InChIInChI=1S/C20H30ClN5O4.ClH/c1-20(2,13-30-19-7-6-18(24-22)25-26-19)23-11-15(27)12-29-17-5-4-14(8-9-28-3)10-16(17)21;/h4-7,10,15,23,27H,8-9,11-13,22H2,1-3H3,(H,24,25);1H
InChIKeyWLENLCQQLSPAIP-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.21
Rot. Bonds13

About 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride

1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride (PubChem CID 70447903) has the molecular formula C20H31Cl2N5O4 and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
PubChem CID70447903
Molecular FormulaC20H31Cl2N5O4
Molecular Weight476.41 g/mol
Exact Mass475.18
IUPAC Name1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
SMILESCOCCc1ccc(OCC(O)CNC(C)(C)COc2ccc(NN)nn2)c(Cl)c1.Cl
InChIInChI=1S/C20H30ClN5O4.ClH/c1-20(2,13-30-19-7-6-18(24-22)25-26-19)23-11-15(27)12-29-17-5-4-14(8-9-28-3)10-16(17)21;/h4-7,10,15,23,27H,8-9,11-13,22H2,1-3H3,(H,24,25);1H
InChIKeyWLENLCQQLSPAIP-UHFFFAOYSA-N
XLogP2.21
TPSA123.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54292465
1-(2-chloro-4-methoxyphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288281
1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2-propylphenoxy)propan-2-ol
CID 10023248
1-(2-chlorophenoxy)-3-[[1-[(6-hydrazinylpyridazin-3-yl)amino]-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 13288296
1-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol;hydrochloride
CID 13288277
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(2,5-dichlorophenoxy)propan-2-ol
CID 10047785
1-(3-chloro-2-methylphenoxy)-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
CID 54084381
1-(2-chloro-5-methylphenoxy)-3-[[1-(6-hydrazinylpyridazin-3-yl)sulfanyl-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 70448151
4-[2-[[3-[2-chloro-4-(2-methoxyethyl)phenoxy]-2-hydroxypropyl]amino]propyl]phenol
CID 3057309
4-chloro-2-[3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]benzonitrile
CID 10093021
1-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]-3-(3-ethylphenoxy)propan-2-ol
CID 88688024
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride (CID 70447903) is 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride is COCCc1ccc(OCC(O)CNC(C)(C)COc2ccc(NN)nn2)c(Cl)c1.Cl.
What is the InChIKey of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is WLENLCQQLSPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O4.ClH/c1-20(2,13-30-19-7-6-18(24-22)25-26-19)23-11-15(27)12-29-17-5-4-14(8-9-28-3)10-16(17)21;/h4-7,10,15,23,27H,8-9,11-13,22H2,1-3H3,(H,24,25);1H.
What are the key properties of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 476.41 g/mol, XLogP of 2.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-hydrazinylpyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 70447903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).