[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride

C21H32Cl2N2O2 — CID 119663102

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)C2(Cc3cccc(Cl)c3)CCCC2)CC1
InChIInChI=1S/C21H31ClN2O2.ClH/c22-18-6-3-5-17(15-18)16-21(9-1-2-10-21)20(25)24-12-7-19(8-13-24)26-14-4-11-23;/h3,5-6,15,19H,1-2,4,7-14,16,23H2;1H
InChIKeyATWINJVYVFBWMQ-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.22
Rot. Bonds7

About [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride (PubChem CID 119663102) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride
PubChem CID119663102
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)C2(Cc3cccc(Cl)c3)CCCC2)CC1
InChIInChI=1S/C21H31ClN2O2.ClH/c22-18-6-3-5-17(15-18)16-21(9-1-2-10-21)20(25)24-12-7-19(8-13-24)26-14-4-11-23;/h3,5-6,15,19H,1-2,4,7-14,16,23H2;1H
InChIKeyATWINJVYVFBWMQ-UHFFFAOYSA-N
XLogP4.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.22
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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 79736993
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone
CID 119411301
[1-[(3-chlorophenyl)methyl]cyclopentyl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623522
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone
CID 120807217
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
[4-(3-aminopropoxy)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119661960
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807747
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride (CID 119663102) is [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)C2(Cc3cccc(Cl)c3)CCCC2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride?
The InChIKey is ATWINJVYVFBWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O2.ClH/c22-18-6-3-5-17(15-18)16-21(9-1-2-10-21)20(25)24-12-7-19(8-13-24)26-14-4-11-23;/h3,5-6,15,19H,1-2,4,7-14,16,23H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride has a molecular weight of 415.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(3-chlorophenyl)methyl]cyclopentyl]methanone;hydrochloride is sourced from PubChem (CID 119663102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).