1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol

C23H29N3O4 — CID 13157412

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc(-c3ncc(C)[nH]3)cc2)cc1OC
InChIInChI=1S/C23H29N3O4/c1-16-13-25-23(26-16)18-5-7-20(8-6-18)30-15-19(27)14-24-11-10-17-4-9-21(28-2)22(12-17)29-3/h4-9,12-13,19,24,27H,10-11,14-15H2,1-3H3,(H,25,26)
InChIKeyIUFUTNJTGYHQHZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.97
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol (PubChem CID 13157412) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol
PubChem CID13157412
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc(-c3ncc(C)[nH]3)cc2)cc1OC
InChIInChI=1S/C23H29N3O4/c1-16-13-25-23(26-16)18-5-7-20(8-6-18)30-15-19(27)14-24-11-10-17-4-9-21(28-2)22(12-17)29-3/h4-9,12-13,19,24,27H,10-11,14-15H2,1-3H3,(H,25,26)
InChIKeyIUFUTNJTGYHQHZ-UHFFFAOYSA-N
XLogP2.97
TPSA88.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol (CID 13157412) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol is COc1ccc(CCNCC(O)COc2ccc(-c3ncc(C)[nH]3)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
The InChIKey is IUFUTNJTGYHQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16-13-25-23(26-16)18-5-7-20(8-6-18)30-15-19(27)14-24-11-10-17-4-9-21(28-2)22(12-17)29-3/h4-9,12-13,19,24,27H,10-11,14-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 13157412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).