1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride

C22H35ClN2O2 — CID 119622930

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride
SMILESCOc1ccc(CCCCCC(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-26-21-11-9-18(10-12-21)5-3-2-4-6-22(25)24-15-13-20(14-16-24)23-17-19-7-8-19;/h9-12,19-20,23H,2-8,13-17H2,1H3;1H
InChIKeyXERBAHVDRIYQGU-UHFFFAOYSA-N
MW394.99 g/mol
LogP4.21
Rot. Bonds10

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride (PubChem CID 119622930) has the molecular formula C22H35ClN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride
PubChem CID119622930
Molecular FormulaC22H35ClN2O2
Molecular Weight394.99 g/mol
Exact Mass394.24
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride
SMILESCOc1ccc(CCCCCC(=O)N2CCC(NCC3CC3)CC2)cc1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-26-21-11-9-18(10-12-21)5-3-2-4-6-22(25)24-15-13-20(14-16-24)23-17-19-7-8-19;/h9-12,19-20,23H,2-8,13-17H2,1H3;1H
InChIKeyXERBAHVDRIYQGU-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]hexan-1-one
CID 119544131
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119622312
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119622425
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
CID 119625531
4-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119559826
5-(4-bromophenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]pentan-1-one
CID 55791274
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119621601
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-ethylphenoxy)ethanone;hydrochloride
CID 119622083
4-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119624651

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride (CID 119622930) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride is COc1ccc(CCCCCC(=O)N2CCC(NCC3CC3)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride?
The InChIKey is XERBAHVDRIYQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2.ClH/c1-26-21-11-9-18(10-12-21)5-3-2-4-6-22(25)24-15-13-20(14-16-24)23-17-19-7-8-19;/h9-12,19-20,23H,2-8,13-17H2,1H3;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride is sourced from PubChem (CID 119622930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).