1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride

C15H21ClN2O2 — CID 119418359

IUPAC1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCCNCC1)c1ccccc1
InChIInChI=1S/C15H20N2O2.ClH/c18-14(13-5-2-1-3-6-13)7-8-15(19)17-11-4-9-16-10-12-17;/h1-3,5-6,16H,4,7-12H2;1H
InChIKeyPKHDKACLDIAIGE-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.89
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride

1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride (PubChem CID 119418359) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
PubChem CID119418359
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCCNCC1)c1ccccc1
InChIInChI=1S/C15H20N2O2.ClH/c18-14(13-5-2-1-3-6-13)7-8-15(19)17-11-4-9-16-10-12-17;/h1-3,5-6,16H,4,7-12H2;1H
InChIKeyPKHDKACLDIAIGE-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
CID 119418551
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119415956
1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119418032
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride (CID 119418359) is 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCCNCC1)c1ccccc1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride?
The InChIKey is PKHDKACLDIAIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.ClH/c18-14(13-5-2-1-3-6-13)7-8-15(19)17-11-4-9-16-10-12-17;/h1-3,5-6,16H,4,7-12H2;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride?
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119418359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).