[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride

C20H33ClN2O3 — CID 119594830

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1OCC.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-4-6-12-25-18-10-9-16(13-19(18)24-5-2)20(23)22-11-7-8-17(14-22)15(3)21;/h9-10,13,15,17H,4-8,11-12,14,21H2,1-3H3;1H
InChIKeyWYJFDLUAGDCEDP-UHFFFAOYSA-N
MW384.95 g/mol
LogP3.89
Rot. Bonds8

About [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride (PubChem CID 119594830) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
PubChem CID119594830
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1OCC.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-4-6-12-25-18-10-9-16(13-19(18)24-5-2)20(23)22-11-7-8-17(14-22)15(3)21;/h9-10,13,15,17H,4-8,11-12,14,21H2,1-3H3;1H
InChIKeyWYJFDLUAGDCEDP-UHFFFAOYSA-N
XLogP3.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119594927
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119518919
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 124592250
(3-ethoxy-4-propoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491736
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
(3-aminopiperidin-1-yl)-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119379632
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119595025
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119594083

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride (CID 119594830) is [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride is CCCCOc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1OCC.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
The InChIKey is WYJFDLUAGDCEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3.ClH/c1-4-6-12-25-18-10-9-16(13-19(18)24-5-2)20(23)22-11-7-8-17(14-22)15(3)21;/h9-10,13,15,17H,4-8,11-12,14,21H2,1-3H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119594830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).