2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide

C14H21N3O4 — CID 172990456

IUPAC2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide
SMILES[2H]C([2H])([2H])C([2H])(N(CC(O)COc1ccc(CC(N)=O)cc1)N=O)C([2H])([2H])[2H]
InChIInChI=1S/C14H21N3O4/c1-10(2)17(16-20)8-12(18)9-21-13-5-3-11(4-6-13)7-14(15)19/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,19)/i1D3,2D3,10D
InChIKeyBLORPAGHSJJNFB-SVMCCORHSA-N
MW302.38 g/mol
LogP0.85
Rot. Bonds11

About 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide

2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 172990456) has the molecular formula C14H21N3O4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID172990456
Molecular FormulaC14H21N3O4
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide
SMILES[2H]C([2H])([2H])C([2H])(N(CC(O)COc1ccc(CC(N)=O)cc1)N=O)C([2H])([2H])[2H]
InChIInChI=1S/C14H21N3O4/c1-10(2)17(16-20)8-12(18)9-21-13-5-3-11(4-6-13)7-14(15)19/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,19)/i1D3,2D3,10D
InChIKeyBLORPAGHSJJNFB-SVMCCORHSA-N
XLogP0.85
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 59432769
2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide
CID 572441
(2R)-2-[[2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]propanamide
CID 110027696
2-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]acetamide
CID 7100169
2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate
CID 139595490
2-[4-[(2S)-3-[[(2S)-2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]-[2-[4-(2-ethoxyethoxy)phenyl]ethyl]amino]-2-hydroxypropoxy]phenyl]acetamide
CID 88514732
1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
CID 170386830
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
2-[4-[2-oxo-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 86150201
3-[[3-[4-(aminomethyl)phenoxy]-2-hydroxypropyl]-methylamino]-N-methylpropanamide
CID 106914872

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide (CID 172990456) is 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide is [2H]C([2H])([2H])C([2H])(N(CC(O)COc1ccc(CC(N)=O)cc1)N=O)C([2H])([2H])[2H].
What is the InChIKey of 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is BLORPAGHSJJNFB-SVMCCORHSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(2)17(16-20)8-12(18)9-21-13-5-3-11(4-6-13)7-14(15)19/h3-6,10,12,18H,7-9H2,1-2H3,(H2,15,19)/i1D3,2D3,10D.
What are the key properties of 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide?
2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 302.38 g/mol, XLogP of 0.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl(nitroso)amino]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 172990456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).