(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

C20H34N2O2 — CID 42341909

IUPAC(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCCC(CC)CN1CCOc2ccc([C@@](C)(O)CN(C)C)cc2C1
InChIInChI=1S/C20H34N2O2/c1-6-16(7-2)13-22-10-11-24-19-9-8-18(12-17(19)14-22)20(3,23)15-21(4)5/h8-9,12,16,23H,6-7,10-11,13-15H2,1-5H3/t20-/m0/s1
InChIKeyNYRMWBQOQUEFKV-FQEVSTJZSA-N
MW334.50 g/mol
LogP3.09
Rot. Bonds7

About (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol

(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (PubChem CID 42341909) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
PubChem CID42341909
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
SMILESCCC(CC)CN1CCOc2ccc([C@@](C)(O)CN(C)C)cc2C1
InChIInChI=1S/C20H34N2O2/c1-6-16(7-2)13-22-10-11-24-19-9-8-18(12-17(19)14-22)20(3,23)15-21(4)5/h8-9,12,16,23H,6-7,10-11,13-15H2,1-5H3/t20-/m0/s1
InChIKeyNYRMWBQOQUEFKV-FQEVSTJZSA-N
XLogP3.09
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(dimethylamino)-2-(4-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)propan-2-ol
CID 126464373
(2R)-2-[4-[(3,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 42340175
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-(dimethylamino)propan-2-ol
CID 26353806
1-(dimethylamino)-2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166452
(2R)-1-(dimethylamino)-2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42192849
(2R)-2-[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
CID 42162841
1-(dimethylamino)-2-[4-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 118756065
1-(dimethylamino)-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45166442
(2R)-1-(dimethylamino)-2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42341466
(2R)-1-(dimethylamino)-2-[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 42361802
(1-benzylpyrazol-4-yl)-[7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 126465286
1-phenoxy-2-[4-[(2,4,6-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
CID 45193082

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The IUPAC name of (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol (CID 42341909) is (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is CCC(CC)CN1CCOc2ccc([C@@](C)(O)CN(C)C)cc2C1.
What is the InChIKey of (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
The InChIKey is NYRMWBQOQUEFKV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-6-16(7-2)13-22-10-11-24-19-9-8-18(12-17(19)14-22)20(3,23)15-21(4)5/h8-9,12,16,23H,6-7,10-11,13-15H2,1-5H3/t20-/m0/s1.
What are the key properties of (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol?
(2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol has a molecular weight of 334.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(dimethylamino)-2-[4-(2-ethylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol is sourced from PubChem (CID 42341909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).