[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride

C18H28BrClN2O3 — CID 119518451

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Br)cc(C(=O)N2CCC(C(C)N)CC2)cc1OC.Cl
InChIInChI=1S/C18H27BrN2O3.ClH/c1-4-9-24-17-15(19)10-14(11-16(17)23-3)18(22)21-7-5-13(6-8-21)12(2)20;/h10-13H,4-9,20H2,1-3H3;1H
InChIKeyLCZKDRKBZWFENF-UHFFFAOYSA-N
MW435.79 g/mol
LogP3.87
Rot. Bonds6

About [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride (PubChem CID 119518451) has the molecular formula C18H28BrClN2O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
PubChem CID119518451
Molecular FormulaC18H28BrClN2O3
Molecular Weight435.79 g/mol
Exact Mass434.10
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Br)cc(C(=O)N2CCC(C(C)N)CC2)cc1OC.Cl
InChIInChI=1S/C18H27BrN2O3.ClH/c1-4-9-24-17-15(19)10-14(11-16(17)23-3)18(22)21-7-5-13(6-8-21)12(2)20;/h10-13H,4-9,20H2,1-3H3;1H
InChIKeyLCZKDRKBZWFENF-UHFFFAOYSA-N
XLogP3.87
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
CID 124611529
[4-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone;hydrochloride
CID 119520804
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 55323559
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(3-bromo-5-methoxy-4-propoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911866
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
N-(2-amino-1-cyclopropylethyl)-3-bromo-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119614778
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride (CID 119518451) is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride is CCCOc1c(Br)cc(C(=O)N2CCC(C(C)N)CC2)cc1OC.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
The InChIKey is LCZKDRKBZWFENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3.ClH/c1-4-9-24-17-15(19)10-14(11-16(17)23-3)18(22)21-7-5-13(6-8-21)12(2)20;/h10-13H,4-9,20H2,1-3H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride has a molecular weight of 435.79 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119518451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).