1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride

C16H23ClN6O — CID 119417552

IUPAC1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
SMILESCc1nnnn1C(Cc1ccccc1)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C16H22N6O.ClH/c1-13-18-19-20-22(13)15(12-14-6-3-2-4-7-14)16(23)21-10-5-8-17-9-11-21;/h2-4,6-7,15,17H,5,8-12H2,1H3;1H
InChIKeyDLLSVRWZNDWKOD-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.01
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride (PubChem CID 119417552) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
PubChem CID119417552
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
SMILESCc1nnnn1C(Cc1ccccc1)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C16H22N6O.ClH/c1-13-18-19-20-22(13)15(12-14-6-3-2-4-7-14)16(23)21-10-5-8-17-9-11-21;/h2-4,6-7,15,17H,5,8-12H2,1H3;1H
InChIKeyDLLSVRWZNDWKOD-UHFFFAOYSA-N
XLogP1.01
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride (CID 119417552) is 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride is Cc1nnnn1C(Cc1ccccc1)C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride?
The InChIKey is DLLSVRWZNDWKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.ClH/c1-13-18-19-20-22(13)15(12-14-6-3-2-4-7-14)16(23)21-10-5-8-17-9-11-21;/h2-4,6-7,15,17H,5,8-12H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119417552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).