1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride

C22H34ClN3O3 — CID 120629546

IUPAC1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
SMILESCOCC1(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)CCNCC1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-28-18-22(10-12-23-13-11-22)21(27)25-16-14-24(15-17-25)20(26)9-5-8-19-6-3-2-4-7-19;/h2-4,6-7,23H,5,8-18H2,1H3;1H
InChIKeyVEFJQIBHJFPLHL-UHFFFAOYSA-N
MW423.99 g/mol
LogP2.12
Rot. Bonds7

About 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride

1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride (PubChem CID 120629546) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
PubChem CID120629546
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Name1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
SMILESCOCC1(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)CCNCC1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-28-18-22(10-12-23-13-11-22)21(27)25-16-14-24(15-17-25)20(26)9-5-8-19-6-3-2-4-7-19;/h2-4,6-7,23H,5,8-18H2,1H3;1H
InChIKeyVEFJQIBHJFPLHL-UHFFFAOYSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120616987
1-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754770
[4-(methoxymethyl)piperidin-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 120619182
(3-benzylpyrrolidin-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120622597
[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
CID 120646209
4-(methoxymethyl)-N-(5-phenylpentyl)piperidine-4-carboxamide;hydrochloride
CID 120630674
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120617943
2-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120640227
[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120620661
[4-(methoxymethyl)piperidin-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 120622590
1H-indol-2-yl-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]methanone;hydrochloride
CID 120630039
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120639402

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride (CID 120629546) is 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride is COCC1(C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)CCNCC1.Cl.
What is the InChIKey of 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
The InChIKey is VEFJQIBHJFPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.ClH/c1-28-18-22(10-12-23-13-11-22)21(27)25-16-14-24(15-17-25)20(26)9-5-8-19-6-3-2-4-7-19;/h2-4,6-7,23H,5,8-18H2,1H3;1H.
What are the key properties of 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride?
1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 120629546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).