1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride

C21H33ClN4O2 — CID 120981256

IUPAC1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCN(C(=O)CCc2ccccc2)CC1)N1CCNCC1
InChIInChI=1S/C21H32N4O2.ClH/c26-20(8-7-19-5-2-1-3-6-19)24-13-4-12-23(17-18-24)14-9-21(27)25-15-10-22-11-16-25;/h1-3,5-6,22H,4,7-18H2;1H
InChIKeyQPEWSVXEYHIHIY-UHFFFAOYSA-N
MW408.97 g/mol
LogP1.40
Rot. Bonds6

About 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride

1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 120981256) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID120981256
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCN(C(=O)CCc2ccccc2)CC1)N1CCNCC1
InChIInChI=1S/C21H32N4O2.ClH/c26-20(8-7-19-5-2-1-3-6-19)24-13-4-12-23(17-18-24)14-9-21(27)25-15-10-22-11-16-25;/h1-3,5-6,22H,4,7-18H2;1H
InChIKeyQPEWSVXEYHIHIY-UHFFFAOYSA-N
XLogP1.40
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride with MolForge

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Related Compounds

3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-[4-(2-benzhydryloxyethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 10551204
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119418032
1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113073687
3-(3-benzylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 120981580
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 120981256) is 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.O=C(CCN1CCCN(C(=O)CCc2ccccc2)CC1)N1CCNCC1.
What is the InChIKey of 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is QPEWSVXEYHIHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.ClH/c26-20(8-7-19-5-2-1-3-6-19)24-13-4-12-23(17-18-24)14-9-21(27)25-15-10-22-11-16-25;/h1-3,5-6,22H,4,7-18H2;1H.
What are the key properties of 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 408.97 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 120981256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).