1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride

C23H34ClN3O3 — CID 119796856

IUPAC1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)C3C4CCC(C4)C3N)CC2)cc1.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-3-16-4-8-19(9-5-16)29-15(2)22(27)25-10-12-26(13-11-25)23(28)20-17-6-7-18(14-17)21(20)24;/h4-5,8-9,15,17-18,20-21H,3,6-7,10-14,24H2,1-2H3;1H
InChIKeyMKUHGURNJTZNLG-UHFFFAOYSA-N
MW436.00 g/mol
LogP2.48
Rot. Bonds5

About 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride

1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride (PubChem CID 119796856) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
PubChem CID119796856
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Name1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)C3C4CCC(C4)C3N)CC2)cc1.Cl
InChIInChI=1S/C23H33N3O3.ClH/c1-3-16-4-8-19(9-5-16)29-15(2)22(27)25-10-12-26(13-11-25)23(28)20-17-6-7-18(14-17)21(20)24;/h4-5,8-9,15,17-18,20-21H,3,6-7,10-14,24H2,1-2H3;1H
InChIKeyMKUHGURNJTZNLG-UHFFFAOYSA-N
XLogP2.48
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796866
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
CID 120934263
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-ethylphenoxy)propan-1-one
CID 51704521
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone;dihydrochloride
CID 119826840

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride (CID 119796856) is 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride is CCc1ccc(OC(C)C(=O)N2CCN(C(=O)C3C4CCC(C4)C3N)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
The InChIKey is MKUHGURNJTZNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.ClH/c1-3-16-4-8-19(9-5-16)29-15(2)22(27)25-10-12-26(13-11-25)23(28)20-17-6-7-18(14-17)21(20)24;/h4-5,8-9,15,17-18,20-21H,3,6-7,10-14,24H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride?
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119796856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).