1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol

C25H28N4O4 — CID 19694495

IUPAC1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol
SMILESCOc1ccc(C(Cc2ccccc2)NCC(O)COc2ccc3n[nH]nc3c2)cc1OC
InChIInChI=1S/C25H28N4O4/c1-31-24-11-8-18(13-25(24)32-2)22(12-17-6-4-3-5-7-17)26-15-19(30)16-33-20-9-10-21-23(14-20)28-29-27-21/h3-11,13-14,19,22,26,30H,12,15-16H2,1-2H3,(H,27,28,29)
InChIKeyJKPLGESYMRLGHK-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.29
Rot. Bonds11

About 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol

1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol (PubChem CID 19694495) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol
PubChem CID19694495
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol
SMILESCOc1ccc(C(Cc2ccccc2)NCC(O)COc2ccc3n[nH]nc3c2)cc1OC
InChIInChI=1S/C25H28N4O4/c1-31-24-11-8-18(13-25(24)32-2)22(12-17-6-4-3-5-7-17)26-15-19(30)16-33-20-9-10-21-23(14-20)28-29-27-21/h3-11,13-14,19,22,26,30H,12,15-16H2,1-2H3,(H,27,28,29)
InChIKeyJKPLGESYMRLGHK-UHFFFAOYSA-N
XLogP3.29
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 22863117
(1R)-2-[[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-pyridin-3-ylethanol
CID 22881914
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
2-[1-(3,4-dimethoxyphenyl)propylamino]-1-phenylethanol
CID 57000376
[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]hydrazine
CID 105212929
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
4-[3-amino-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-phenylpentoxy]phenol
CID 67638479
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-phenoxyacetamide
CID 90613291
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
CID 91107546
1-(3,4-dimethoxyphenyl)-3-[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 14369274
1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
CID 21397706

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol?
The IUPAC name of 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol (CID 19694495) is 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol?
The canonical SMILES for 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol is COc1ccc(C(Cc2ccccc2)NCC(O)COc2ccc3n[nH]nc3c2)cc1OC.
What is the InChIKey of 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol?
The InChIKey is JKPLGESYMRLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-31-24-11-8-18(13-25(24)32-2)22(12-17-6-4-3-5-7-17)26-15-19(30)16-33-20-9-10-21-23(14-20)28-29-27-21/h3-11,13-14,19,22,26,30H,12,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol?
1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol has a molecular weight of 448.52 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 19694495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).