[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate

C22H36N2O9 — CID 11374864

IUPAC[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
SMILESCC(C)NCC(COc1ccc(COCCOC(C)C)cc1)OC(=O)COCCO[N+](=O)[O-]
InChIInChI=1S/C22H36N2O9/c1-17(2)23-13-21(33-22(25)16-29-10-12-32-24(26)27)15-31-20-7-5-19(6-8-20)14-28-9-11-30-18(3)4/h5-8,17-18,21,23H,9-16H2,1-4H3
InChIKeyBTLTTWCENCLMAF-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.14
Rot. Bonds19

About [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate

[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate (PubChem CID 11374864) has the molecular formula C22H36N2O9 and a molecular weight of 472.54 g/mol. Its IUPAC name is [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate.

Molecular Properties

Compound Name[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
PubChem CID11374864
Molecular FormulaC22H36N2O9
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate
SMILESCC(C)NCC(COc1ccc(COCCOC(C)C)cc1)OC(=O)COCCO[N+](=O)[O-]
InChIInChI=1S/C22H36N2O9/c1-17(2)23-13-21(33-22(25)16-29-10-12-32-24(26)27)15-31-20-7-5-19(6-8-20)14-28-9-11-30-18(3)4/h5-8,17-18,21,23H,9-16H2,1-4H3
InChIKeyBTLTTWCENCLMAF-UHFFFAOYSA-N
XLogP2.14
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]acetate
CID 89013729
(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
CID 94005035
[2-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylamino]-2-oxoethoxy]methyl nitrate
CID 89372559
[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate
CID 11202917
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
N-propan-2-yl-2-[4-(2-propan-2-yloxyethoxymethyl)phenyl]propan-1-amine
CID 105349537
N-[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-N-propan-2-ylacetamide
CID 23471070
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
CID 70353614
[1-phenoxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 163634845
methyl 3-[4-[2-hydroxy-3-[[2-(2-nitrooxyethoxy)acetyl]-propan-2-ylamino]propoxy]phenyl]propanoate
CID 11282169

Frequently Asked Questions

What is the IUPAC name of [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
The IUPAC name of [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate (CID 11374864) is [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate.
What is the SMILES notation for [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
The canonical SMILES for [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate is CC(C)NCC(COc1ccc(COCCOC(C)C)cc1)OC(=O)COCCO[N+](=O)[O-].
What is the InChIKey of [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
The InChIKey is BTLTTWCENCLMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O9/c1-17(2)23-13-21(33-22(25)16-29-10-12-32-24(26)27)15-31-20-7-5-19(6-8-20)14-28-9-11-30-18(3)4/h5-8,17-18,21,23H,9-16H2,1-4H3.
What are the key properties of [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate?
[1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate has a molecular weight of 472.54 g/mol, XLogP of 2.14, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-yl] 2-(2-nitrooxyethoxy)acetate is sourced from PubChem (CID 11374864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).