[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride

C20H32Cl2N2O4 — CID 119662351

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(OCCCN)CC2)cc1OCC.Cl
InChIInChI=1S/C20H31ClN2O4.ClH/c1-3-11-27-19-17(21)13-15(14-18(19)25-4-2)20(24)23-9-6-16(7-10-23)26-12-5-8-22;/h13-14,16H,3-12,22H2,1-2H3;1H
InChIKeyPHSUSVHWZSQXKN-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.92
Rot. Bonds10

About [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride (PubChem CID 119662351) has the molecular formula C20H32Cl2N2O4 and a molecular weight of 435.39 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
PubChem CID119662351
Molecular FormulaC20H32Cl2N2O4
Molecular Weight435.39 g/mol
Exact Mass434.17
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(OCCCN)CC2)cc1OCC.Cl
InChIInChI=1S/C20H31ClN2O4.ClH/c1-3-11-27-19-17(21)13-15(14-18(19)25-4-2)20(24)23-9-6-16(7-10-23)26-12-5-8-22;/h13-14,16H,3-12,22H2,1-2H3;1H
InChIKeyPHSUSVHWZSQXKN-UHFFFAOYSA-N
XLogP3.92
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636050

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride (CID 119662351) is [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride is CCCOc1c(Cl)cc(C(=O)N2CCC(OCCCN)CC2)cc1OCC.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
The InChIKey is PHSUSVHWZSQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O4.ClH/c1-3-11-27-19-17(21)13-15(14-18(19)25-4-2)20(24)23-9-6-16(7-10-23)26-12-5-8-22;/h13-14,16H,3-12,22H2,1-2H3;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride has a molecular weight of 435.39 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119662351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).