1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one

C14H19BrN2OS — CID 126775081

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
SMILESCC(N)C1CCCN(C(=O)C=Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H19BrN2OS/c1-10(16)11-3-2-6-17(8-11)14(18)5-4-13-7-12(15)9-19-13/h4-5,7,9-11H,2-3,6,8,16H2,1H3
InChIKeyNQNKAQIWWCIGEU-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.11
Rot. Bonds3

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one (PubChem CID 126775081) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
PubChem CID126775081
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
SMILESCC(N)C1CCCN(C(=O)C=Cc2cc(Br)cs2)C1
InChIInChI=1S/C14H19BrN2OS/c1-10(16)11-3-2-6-17(8-11)14(18)5-4-13-7-12(15)9-19-13/h4-5,7,9-11H,2-3,6,8,16H2,1H3
InChIKeyNQNKAQIWWCIGEU-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)prop-2-en-1-one
CID 126791893
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 126779933
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 75430049
1-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 91943340
[3-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537476
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 97161048
(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
CID 99702679
[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103807105
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81119549

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one (CID 126775081) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one is CC(N)C1CCCN(C(=O)C=Cc2cc(Br)cs2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
The InChIKey is NQNKAQIWWCIGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-10(16)11-3-2-6-17(8-11)14(18)5-4-13-7-12(15)9-19-13/h4-5,7,9-11H,2-3,6,8,16H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one has a molecular weight of 343.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 126775081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).