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

C17H26BrClN2O3 — CID 119516703

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
SMILESCCOc1c(Br)cc(C(=O)N2CCC(C(C)N)CC2)cc1OC.Cl
InChIInChI=1S/C17H25BrN2O3.ClH/c1-4-23-16-14(18)9-13(10-15(16)22-3)17(21)20-7-5-12(6-8-20)11(2)19;/h9-12H,4-8,19H2,1-3H3;1H
InChIKeyKUVDNZAVXCGMCS-UHFFFAOYSA-N
MW421.76 g/mol
LogP3.48
Rot. Bonds5

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

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride (PubChem CID 119516703) has the molecular formula C17H26BrClN2O3 and a molecular weight of 421.76 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
PubChem CID119516703
Molecular FormulaC17H26BrClN2O3
Molecular Weight421.76 g/mol
Exact Mass420.08
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
SMILESCCOc1c(Br)cc(C(=O)N2CCC(C(C)N)CC2)cc1OC.Cl
InChIInChI=1S/C17H25BrN2O3.ClH/c1-4-23-16-14(18)9-13(10-15(16)22-3)17(21)20-7-5-12(6-8-20)11(2)19;/h9-12H,4-8,19H2,1-3H3;1H
InChIKeyKUVDNZAVXCGMCS-UHFFFAOYSA-N
XLogP3.48
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119518451
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone;hydrochloride
CID 119520804
(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
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 35510412
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119394773
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride (CID 119516703) is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride is CCOc1c(Br)cc(C(=O)N2CCC(C(C)N)CC2)cc1OC.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride?
The InChIKey is KUVDNZAVXCGMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3.ClH/c1-4-23-16-14(18)9-13(10-15(16)22-3)17(21)20-7-5-12(6-8-20)11(2)19;/h9-12H,4-8,19H2,1-3H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride has a molecular weight of 421.76 g/mol, XLogP of 3.48, 5 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-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119516703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).