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

C22H27N3O4 — CID 13157371

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIInChI=1S/C22H27N3O4/c1-27-20-8-3-16(13-21(20)28-2)9-10-23-14-18(26)15-29-19-6-4-17(5-7-19)22-24-11-12-25-22/h3-8,11-13,18,23,26H,9-10,14-15H2,1-2H3,(H,24,25)
InChIKeyBEZXHPWSRAUJBW-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.67
Rot. Bonds11

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

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol (PubChem CID 13157371) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
PubChem CID13157371
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIInChI=1S/C22H27N3O4/c1-27-20-8-3-16(13-21(20)28-2)9-10-23-14-18(26)15-29-19-6-4-17(5-7-19)22-24-11-12-25-22/h3-8,11-13,18,23,26H,9-10,14-15H2,1-2H3,(H,24,25)
InChIKeyBEZXHPWSRAUJBW-UHFFFAOYSA-N
XLogP2.67
TPSA88.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.67
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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Related Compounds

Lepidine B
CID 100927764
Lepidine E
CID 100927767
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(5-thiophen-2-yl-1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 135079
(2S)-1-(tert-butylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878477
1-(cyclopropylamino)-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propan-2-ol
CID 12878481
L 643717-01J10
CID 13157385
(R)-2-amino-2-(4-(4-(4-phenylbutoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565738
2-(3-(2-((1H-Imidazol-2-yl)methyl)-6-methoxyphenoxy)benzyl)-1H-imidazole
CID 131751423
(2S)-1-[2-[4-[2-(2-aminoethyldisulfanyl)ethoxy]-3-methoxyphenyl]ethylamino]-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propan-2-ol
CID 155521165
2-(4-Butoxy-phenyl)-1H-imidazole
CID 11195292
4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
CID 11654059
1-(tert-butylamino)-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 12521588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol (CID 13157371) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol is COc1ccc(CCNCC(O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
The InChIKey is BEZXHPWSRAUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-27-20-8-3-16(13-21(20)28-2)9-10-23-14-18(26)15-29-19-6-4-17(5-7-19)22-24-11-12-25-22/h3-8,11-13,18,23,26H,9-10,14-15H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[4-(1H-imidazol-2-yl)phenoxy]propan-2-ol has a molecular weight of 397.48 g/mol, XLogP of 2.67, 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-(1H-imidazol-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 13157371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).