1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride

C20H29ClN2O4 — CID 18456324

IUPAC1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCN(C3CC3)CC2)cc1OC.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-25-18-8-4-15(14-19(18)26-2)17(23)7-9-20(24)22-11-3-10-21(12-13-22)16-5-6-16;/h4,8,14,16H,3,5-7,9-13H2,1-2H3;1H
InChIKeyIIRSJIJUCSETNB-UHFFFAOYSA-N
MW396.92 g/mol
LogP2.79
Rot. Bonds7

About 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride

1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 18456324) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID18456324
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCN(C3CC3)CC2)cc1OC.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-25-18-8-4-15(14-19(18)26-2)17(23)7-9-20(24)22-11-3-10-21(12-13-22)16-5-6-16;/h4,8,14,16H,3,5-7,9-13H2,1-2H3;1H
InChIKeyIIRSJIJUCSETNB-UHFFFAOYSA-N
XLogP2.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
CID 18456239
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
1-[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(3,4-dimethoxyphenyl)butane-1,4-dione
CID 20799060
1-(4-cyclohexylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)butan-1-one
CID 18456269
2-(5-acetyl-2-methoxyphenyl)-1-(4-cyclopropylpiperazin-1-yl)ethanone
CID 71936525
4-(3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 22054664
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(3,4-dimethoxyphenyl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butane-1,4-dione
CID 17459527
4-cyclopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 49121588
1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
CID 120994324
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride (CID 18456324) is 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride is COc1ccc(C(=O)CCC(=O)N2CCCN(C3CC3)CC2)cc1OC.Cl.
What is the InChIKey of 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is IIRSJIJUCSETNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.ClH/c1-25-18-8-4-15(14-19(18)26-2)17(23)7-9-20(24)22-11-3-10-21(12-13-22)16-5-6-16;/h4,8,14,16H,3,5-7,9-13H2,1-2H3;1H.
What are the key properties of 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride?
1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 18456324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).