1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride

C18H24Cl2N2O2 — CID 18456239

IUPAC1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCCN(C2CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O2.ClH/c19-15-4-2-14(3-5-15)17(22)8-9-18(23)21-11-1-10-20(12-13-21)16-6-7-16;/h2-5,16H,1,6-13H2;1H
InChIKeyQEYWNWVAMZGSEV-UHFFFAOYSA-N
MW371.31 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride

1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 18456239) has the molecular formula C18H24Cl2N2O2 and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
PubChem CID18456239
Molecular FormulaC18H24Cl2N2O2
Molecular Weight371.31 g/mol
Exact Mass370.12
IUPAC Name1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
SMILESCl.O=C(CCC(=O)N1CCCN(C2CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O2.ClH/c19-15-4-2-14(3-5-15)17(22)8-9-18(23)21-11-1-10-20(12-13-21)16-6-7-16;/h2-5,16H,1,6-13H2;1H
InChIKeyQEYWNWVAMZGSEV-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione;4-(4-chlorophenyl)-4-oxobutanoic acid;1-cyclopentylpiperazine
CID 162020921
1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456324
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
1-(4-chlorophenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119545582
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(4-chlorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]butane-1,4-dione
CID 112765530
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 90540603
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
CID 83634844
1-(4-chlorophenyl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55496271

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride (CID 18456239) is 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride is Cl.O=C(CCC(=O)N1CCCN(C2CC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is QEYWNWVAMZGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2.ClH/c19-15-4-2-14(3-5-15)17(22)8-9-18(23)21-11-1-10-20(12-13-21)16-6-7-16;/h2-5,16H,1,6-13H2;1H.
What are the key properties of 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride?
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 371.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).