4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride

C20H28ClN3O4 — CID 171667753

IUPAC4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride
SMILESCOc1cc2c(cc1-c1cncn1C(C)CN1CCOCC1)OCCCO2.Cl
InChIInChI=1S/C20H27N3O4.ClH/c1-15(13-22-4-8-25-9-5-22)23-14-21-12-17(23)16-10-19-20(11-18(16)24-2)27-7-3-6-26-19;/h10-12,14-15H,3-9,13H2,1-2H3;1H
InChIKeyCMJDLGSKYBNHBB-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.04
Rot. Bonds5

About 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride

4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride (PubChem CID 171667753) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride
PubChem CID171667753
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Name4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride
SMILESCOc1cc2c(cc1-c1cncn1C(C)CN1CCOCC1)OCCCO2.Cl
InChIInChI=1S/C20H27N3O4.ClH/c1-15(13-22-4-8-25-9-5-22)23-14-21-12-17(23)16-10-19-20(11-18(16)24-2)27-7-3-6-26-19;/h10-12,14-15H,3-9,13H2,1-2H3;1H
InChIKeyCMJDLGSKYBNHBB-UHFFFAOYSA-N
XLogP3.04
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine
CID 92628912
4-[2-[5-[1-(4-methylphenyl)pyrazol-4-yl]imidazol-1-yl]propyl]morpholine;hydrochloride
CID 171667674
4-[2-[5-(3-methyl-1H-indol-2-yl)imidazol-1-yl]propyl]morpholine
CID 46980320
1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole
CID 46980530
2-methyl-N-[[3-(1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]methyl]propan-2-amine
CID 66150505
3-methyl-1-[3-(1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]butan-1-amine
CID 114705044
4-[2-[5-(1,5-dimethyl-3-phenylpyrazol-4-yl)imidazol-1-yl]propyl]morpholine
CID 46980375
4-[2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]propyl]morpholine
CID 114719163
4-[(2S)-2-[5-(1-prop-2-enyl-2,3-dihydroindol-5-yl)imidazol-1-yl]propyl]morpholine
CID 92628553
[3-(1-morpholin-4-ylpropan-2-yl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114719164
4-[5-[3-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]imidazol-4-yl]pyrimidin-2-yl]morpholine
CID 92628541
5-[3-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pyridin-2-amine
CID 114719365

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride?
The IUPAC name of 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride (CID 171667753) is 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride?
The canonical SMILES for 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride is COc1cc2c(cc1-c1cncn1C(C)CN1CCOCC1)OCCCO2.Cl.
What is the InChIKey of 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride?
The InChIKey is CMJDLGSKYBNHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.ClH/c1-15(13-22-4-8-25-9-5-22)23-14-21-12-17(23)16-10-19-20(11-18(16)24-2)27-7-3-6-26-19;/h10-12,14-15H,3-9,13H2,1-2H3;1H.
What are the key properties of 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride?
4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]morpholine;hydrochloride is sourced from PubChem (CID 171667753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).