1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one

C20H30N4O3 — CID 159024574

IUPAC1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one
SMILESCCC1CN(C(=O)CCCNC[C@H](O)COc2cccc3n[nH]c(C)c23)C1
InChIInChI=1S/C20H30N4O3/c1-3-15-11-24(12-15)19(26)8-5-9-21-10-16(25)13-27-18-7-4-6-17-20(18)14(2)22-23-17/h4,6-7,15-16,21,25H,3,5,8-13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyJUCVMVHGCIRQMV-INIZCTEOSA-N
MW374.49 g/mol
LogP1.85
Rot. Bonds10

About 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one

1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one (PubChem CID 159024574) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one.

Molecular Properties

Compound Name1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one
PubChem CID159024574
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one
SMILESCCC1CN(C(=O)CCCNC[C@H](O)COc2cccc3n[nH]c(C)c23)C1
InChIInChI=1S/C20H30N4O3/c1-3-15-11-24(12-15)19(26)8-5-9-21-10-16(25)13-27-18-7-4-6-17-20(18)14(2)22-23-17/h4,6-7,15-16,21,25H,3,5,8-13H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyJUCVMVHGCIRQMV-INIZCTEOSA-N
XLogP1.85
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(1-methoxy-2-methylpropan-2-yl)amino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021525
(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol
CID 157288625
(2S)-1-[1-(2-methoxyphenyl)propan-2-ylamino]-3-[(3-methyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 154607477
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-[(3-propyl-2H-indazol-4-yl)oxy]propan-2-ol
CID 155021583
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 54937821
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-(butylamino)-3-(2-phenylquinolin-4-yl)oxypropan-2-ol
CID 18432972
1-(3-methoxypropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3763936
methyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578577

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one?
The IUPAC name of 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one (CID 159024574) is 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one.
What is the SMILES notation for 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one?
The canonical SMILES for 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one is CCC1CN(C(=O)CCCNC[C@H](O)COc2cccc3n[nH]c(C)c23)C1.
What is the InChIKey of 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one?
The InChIKey is JUCVMVHGCIRQMV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-15-11-24(12-15)19(26)8-5-9-21-10-16(25)13-27-18-7-4-6-17-20(18)14(2)22-23-17/h4,6-7,15-16,21,25H,3,5,8-13H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one?
1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one has a molecular weight of 374.49 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylazetidin-1-yl)-4-[[(2S)-2-hydroxy-3-[(3-methyl-2H-indazol-4-yl)oxy]propyl]amino]butan-1-one is sourced from PubChem (CID 159024574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).