CID 145142158

C20H25B2NO4 — CID 145142158

IUPAC—
SMILES[B]C([B])(Oc1cccc(C)c1)C(O)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H25B2NO4/c1-14-5-4-6-16(11-14)27-20(21,22)19(24)13-23-10-9-15-7-8-17(25-2)18(12-15)26-3/h4-8,11-12,19,23-24H,9-10,13H2,1-3H3
InChIKeyLLWBGTBQEZHTFM-UHFFFAOYSA-N
MW365.05 g/mol
LogP1.58
Rot. Bonds10

About CID 145142158

CID 145142158 (PubChem CID 145142158) has the molecular formula C20H25B2NO4 and a molecular weight of 365.05 g/mol.

Molecular Properties

Compound NameCID 145142158
PubChem CID145142158
Molecular FormulaC20H25B2NO4
Molecular Weight365.05 g/mol
Exact Mass365.20
IUPAC Name—
SMILES[B]C([B])(Oc1cccc(C)c1)C(O)CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H25B2NO4/c1-14-5-4-6-16(11-14)27-20(21,22)19(24)13-23-10-9-15-7-8-17(25-2)18(12-15)26-3/h4-8,11-12,19,23-24H,9-10,13H2,1-3H3
InChIKeyLLWBGTBQEZHTFM-UHFFFAOYSA-N
XLogP1.58
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.05
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
(NZ)-N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ylidene]hydroxylamine
CID 23256616
3-[[2-(3,4-dimethoxyphenyl)-2,2-dihydroxyethyl]amino]-1-(3-methylphenoxy)propane-1,1,2-triol
CID 145142168
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-1-ol
CID 97356999
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2S)-1-[2-(3-methoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol
CID 97356530
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-methylphenoxy)propanamide
CID 48586355
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-5,5-dideuterio-1-(3-methylphenoxy)hexan-2-ol);5,5-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol;bis(5,5-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(5,5-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 158056747
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
CID 36690918
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589

Frequently Asked Questions

What is the IUPAC name of CID 145142158?
The IUPAC name of CID 145142158 (CID 145142158) is not available.
What is the SMILES notation for CID 145142158?
The canonical SMILES for CID 145142158 is [B]C([B])(Oc1cccc(C)c1)C(O)CNCCc1ccc(OC)c(OC)c1.
What is the InChIKey of CID 145142158?
The InChIKey is LLWBGTBQEZHTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25B2NO4/c1-14-5-4-6-16(11-14)27-20(21,22)19(24)13-23-10-9-15-7-8-17(25-2)18(12-15)26-3/h4-8,11-12,19,23-24H,9-10,13H2,1-3H3.
What are the key properties of CID 145142158?
CID 145142158 has a molecular weight of 365.05 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145142158 is sourced from PubChem (CID 145142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).