1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride

C17H27ClN2O — CID 119414979

IUPAC1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
SMILESCCC(C)C(C(=O)N1CCCNCC1)c1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-14(2)16(15-8-5-4-6-9-15)17(20)19-12-7-10-18-11-13-19;/h4-6,8-9,14,16,18H,3,7,10-13H2,1-2H3;1H
InChIKeyBNVCDKHXAFVCOK-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.06
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride (PubChem CID 119414979) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
PubChem CID119414979
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
SMILESCCC(C)C(C(=O)N1CCCNCC1)c1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-14(2)16(15-8-5-4-6-9-15)17(20)19-12-7-10-18-11-13-19;/h4-6,8-9,14,16,18H,3,7,10-13H2,1-2H3;1H
InChIKeyBNVCDKHXAFVCOK-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
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1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
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1-(3-bromopyrrolidin-1-yl)-3-methyl-2-phenylpentan-1-one
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6-(3-methyl-2-phenylpentanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
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1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride (CID 119414979) is 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride is CCC(C)C(C(=O)N1CCCNCC1)c1ccccc1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride?
The InChIKey is BNVCDKHXAFVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-3-14(2)16(15-8-5-4-6-9-15)17(20)19-12-7-10-18-11-13-19;/h4-6,8-9,14,16,18H,3,7,10-13H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride is sourced from PubChem (CID 119414979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).