(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol

C27H40NO3+ — CID 100798586

IUPAC(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C27H40NO3/c1-27(2,3)25-18-24(30-4)14-15-26(25)31-21-23(29)20-28(16-10-5-6-11-17-28)19-22-12-8-7-9-13-22/h7-9,12-15,18,23,29H,5-6,10-11,16-17,19-21H2,1-4H3/q+1/t23-/m1/s1
InChIKeyAUVQFRZFKKORQZ-HSZRJFAPSA-N
MW426.62 g/mol
LogP5.32
Rot. Bonds8

About (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol

(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol (PubChem CID 100798586) has the molecular formula C27H40NO3+ and a molecular weight of 426.62 g/mol. Its IUPAC name is (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
PubChem CID100798586
Molecular FormulaC27H40NO3+
Molecular Weight426.62 g/mol
Exact Mass426.30
IUPAC Name(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1
InChIInChI=1S/C27H40NO3/c1-27(2,3)25-18-24(30-4)14-15-26(25)31-21-23(29)20-28(16-10-5-6-11-17-28)19-22-12-8-7-9-13-22/h7-9,12-15,18,23,29H,5-6,10-11,16-17,19-21H2,1-4H3/q+1/t23-/m1/s1
InChIKeyAUVQFRZFKKORQZ-HSZRJFAPSA-N
XLogP5.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
(2S)-1-(2-tert-butyl-4-methoxyphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 42108841
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol (CID 100798586) is (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@H](O)C[N+]2(Cc3ccccc3)CCCCCC2)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
The InChIKey is AUVQFRZFKKORQZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H40NO3/c1-27(2,3)25-18-24(30-4)14-15-26(25)31-21-23(29)20-28(16-10-5-6-11-17-28)19-22-12-8-7-9-13-22/h7-9,12-15,18,23,29H,5-6,10-11,16-17,19-21H2,1-4H3/q+1/t23-/m1/s1.
What are the key properties of (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol has a molecular weight of 426.62 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 100798586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).