3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride

C22H28ClN3O4 — CID 119949482

IUPAC3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)CC(N)c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-28-18-12-17(13-19(14-18)29-2)22(27)25-10-8-24(9-11-25)21(26)15-20(23)16-6-4-3-5-7-16;/h3-7,12-14,20H,8-11,15,23H2,1-2H3;1H
InChIKeyQBPVCOOOEFUKTE-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.50
Rot. Bonds6

About 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride

3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 119949482) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID119949482
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCOc1cc(OC)cc(C(=O)N2CCN(C(=O)CC(N)c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-28-18-12-17(13-19(14-18)29-2)22(27)25-10-8-24(9-11-25)21(26)15-20(23)16-6-4-3-5-7-16;/h3-7,12-14,20H,8-11,15,23H2,1-2H3;1H
InChIKeyQBPVCOOOEFUKTE-UHFFFAOYSA-N
XLogP2.50
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949990
2-anilino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119710193
3-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949477
3-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949487
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119950536
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952615
N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108544969
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953957
phenyl 4-(3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110365696
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 119949482) is 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is COc1cc(OC)cc(C(=O)N2CCN(C(=O)CC(N)c3ccccc3)CC2)c1.Cl.
What is the InChIKey of 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is QBPVCOOOEFUKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.ClH/c1-28-18-12-17(13-19(14-18)29-2)22(27)25-10-8-24(9-11-25)21(26)15-20(23)16-6-4-3-5-7-16;/h3-7,12-14,20H,8-11,15,23H2,1-2H3;1H.
What are the key properties of 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119949482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).