3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride

C19H23ClN2O2 — CID 119521224

IUPAC3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCNCc3ccccc32)cc1.Cl
InChIInChI=1S/C19H22N2O2.ClH/c1-23-17-9-6-15(7-10-17)8-11-19(22)21-13-12-20-14-16-4-2-3-5-18(16)21;/h2-7,9-10,20H,8,11-14H2,1H3;1H
InChIKeyQPJHJWYXLYLEFM-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.19
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride

3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride (PubChem CID 119521224) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
PubChem CID119521224
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCNCc3ccccc32)cc1.Cl
InChIInChI=1S/C19H22N2O2.ClH/c1-23-17-9-6-15(7-10-17)8-11-19(22)21-13-12-20-14-16-4-2-3-5-18(16)21;/h2-7,9-10,20H,8,11-14H2,1H3;1H
InChIKeyQPJHJWYXLYLEFM-UHFFFAOYSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426
(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521177
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
1,3-bis[3-(4-methoxyphenyl)propanoyl]imidazolidin-2-one
CID 102045392
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 103557265
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
2-(3-hydroxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63100746
3-(4-methoxyphenyl)-1-(5-pyrrolidin-1-yl-2,3-dihydroindol-1-yl)propan-1-one
CID 110316014

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride (CID 119521224) is 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCNCc3ccccc32)cc1.Cl.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
The InChIKey is QPJHJWYXLYLEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.ClH/c1-23-17-9-6-15(7-10-17)8-11-19(22)21-13-12-20-14-16-4-2-3-5-18(16)21;/h2-7,9-10,20H,8,11-14H2,1H3;1H.
What are the key properties of 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride?
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119521224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).