aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate

C25H26ClN3O3 — CID 129075113

IUPACaziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
SMILESO=C(ON1CC1)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C25H26ClN3O3/c26-22-8-2-6-20(15-22)24(30)17-27-10-11-28-23-9-3-5-19(16-23)18-4-1-7-21(14-18)25(31)32-29-12-13-29/h1-9,14-16,24,27-28,30H,10-13,17H2/t24-/m0/s1
InChIKeyXKGKMBYIAUHWRM-DEOSSOPVSA-N
MW451.95 g/mol
LogP4.13
Rot. Bonds10

About aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate

aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate (PubChem CID 129075113) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate.

Molecular Properties

Compound Nameaziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
PubChem CID129075113
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Nameaziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
SMILESO=C(ON1CC1)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C25H26ClN3O3/c26-22-8-2-6-20(15-22)24(30)17-27-10-11-28-23-9-3-5-19(16-23)18-4-1-7-21(14-18)25(31)32-29-12-13-29/h1-9,14-16,24,27-28,30H,10-13,17H2/t24-/m0/s1
InChIKeyXKGKMBYIAUHWRM-DEOSSOPVSA-N
XLogP4.13
TPSA73.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 159945768
3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 162167058
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid
CID 67720842
3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
CID 91018728
(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162641623
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
1-(3-chlorophenyl)-2-(3-fluoroanilino)ethanol
CID 82045084
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid
CID 91051018
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?
The IUPAC name of aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate (CID 129075113) is aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate.
What is the SMILES notation for aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?
The canonical SMILES for aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate is O=C(ON1CC1)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1.
What is the InChIKey of aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?
The InChIKey is XKGKMBYIAUHWRM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-22-8-2-6-20(15-22)24(30)17-27-10-11-28-23-9-3-5-19(16-23)18-4-1-7-21(14-18)25(31)32-29-12-13-29/h1-9,14-16,24,27-28,30H,10-13,17H2/t24-/m0/s1.
What are the key properties of aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate?
aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate has a molecular weight of 451.95 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate is sourced from PubChem (CID 129075113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).