4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

C17H23N3O2 — CID 126779933

IUPAC4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCC(N)C1CCCN(C(=O)C=Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C17H23N3O2/c1-12(18)15-3-2-10-20(11-15)16(21)9-6-13-4-7-14(8-5-13)17(19)22/h4-9,12,15H,2-3,10-11,18H2,1H3,(H2,19,22)
InChIKeyMEHGFKFEZZFHQN-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.38
Rot. Bonds4

About 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 126779933) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID126779933
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCC(N)C1CCCN(C(=O)C=Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C17H23N3O2/c1-12(18)15-3-2-10-20(11-15)16(21)9-6-13-4-7-14(8-5-13)17(19)22/h4-9,12,15H,2-3,10-11,18H2,1H3,(H2,19,22)
InChIKeyMEHGFKFEZZFHQN-UHFFFAOYSA-N
XLogP1.38
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-(4-fluorophenyl)prop-2-en-1-one
CID 77015524
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625
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-(3-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781147
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 126775081
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 76941839
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
(2S)-1-[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 51885587

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 126779933) is 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is CC(N)C1CCCN(C(=O)C=Cc2ccc(C(N)=O)cc2)C1.
What is the InChIKey of 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is MEHGFKFEZZFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(18)15-3-2-10-20(11-15)16(21)9-6-13-4-7-14(8-5-13)17(19)22/h4-9,12,15H,2-3,10-11,18H2,1H3,(H2,19,22).
What are the key properties of 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 301.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 126779933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).