1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride

C19H29ClN2O2 — CID 119416709

IUPAC1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-15(2)14-16-4-6-17(7-5-16)18(22)8-9-19(23)21-12-3-10-20-11-13-21;/h4-7,15,20H,3,8-14H2,1-2H3;1H
InChIKeyKRBVLISQAXUKGS-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.09
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride

1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride (PubChem CID 119416709) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
PubChem CID119416709
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-15(2)14-16-4-6-17(7-5-16)18(22)8-9-19(23)21-12-3-10-20-11-13-21;/h4-7,15,20H,3,8-14H2,1-2H3;1H
InChIKeyKRBVLISQAXUKGS-UHFFFAOYSA-N
XLogP3.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
3-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 95477399
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729
1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 110890167
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 119637490
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
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride (CID 119416709) is 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
The InChIKey is KRBVLISQAXUKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.ClH/c1-15(2)14-16-4-6-17(7-5-16)18(22)8-9-19(23)21-12-3-10-20-11-13-21;/h4-7,15,20H,3,8-14H2,1-2H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride?
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 3.09, 6 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-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119416709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).