1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride

C17H27ClN2O — CID 119415836

IUPAC1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCCNCC1)c1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-17(4-2,15-9-6-5-7-10-15)16(20)19-13-8-11-18-12-14-19;/h5-7,9-10,18H,3-4,8,11-14H2,1-2H3;1H
InChIKeyDYZBGUAFCXARSY-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.99
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride

1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride (PubChem CID 119415836) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
PubChem CID119415836
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCCNCC1)c1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-17(4-2,15-9-6-5-7-10-15)16(20)19-13-8-11-18-12-14-19;/h5-7,9-10,18H,3-4,8,11-14H2,1-2H3;1H
InChIKeyDYZBGUAFCXARSY-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
CID 119414461
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
CID 119594274
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
1-(azocan-1-yl)-2,2-diphenylhexan-1-one
CID 166327388
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2,2-dimethylpropan-1-one
CID 95482289
1-(1,4-diazepan-1-yl)-3-methyl-2-phenylpentan-1-one;hydrochloride
CID 119414979
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119539919
1-(1,4-diazepan-1-yl)-2-methyl-2-thiophen-2-ylpropan-1-one;hydrochloride
CID 119417566
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
2-(N-ethylanilino)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 39284199

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride (CID 119415836) is 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride is CCC(CC)(C(=O)N1CCCNCC1)c1ccccc1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride?
The InChIKey is DYZBGUAFCXARSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-3-17(4-2,15-9-6-5-7-10-15)16(20)19-13-8-11-18-12-14-19;/h5-7,9-10,18H,3-4,8,11-14H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride?
1-(1,4-diazepan-1-yl)-2-ethyl-2-phenylbutan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.99, 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)-2-ethyl-2-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 119415836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).