4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

C18H25N3O2 — CID 126771770

IUPAC4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)N)cc1
InChIInChI=1S/C18H25N3O2/c1-13(19)16-5-3-4-12-21(16)17(22)11-8-14-6-9-15(10-7-14)18(23)20-2/h6-11,13,16H,3-5,12,19H2,1-2H3,(H,20,23)
InChIKeyUSONCJUUPWNPBW-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.79
Rot. Bonds4

About 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 126771770) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID126771770
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)N)cc1
InChIInChI=1S/C18H25N3O2/c1-13(19)16-5-3-4-12-21(16)17(22)11-8-14-6-9-15(10-7-14)18(23)20-2/h6-11,13,16H,3-5,12,19H2,1-2H3,(H,20,23)
InChIKeyUSONCJUUPWNPBW-UHFFFAOYSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.79
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

4-[3-[2-(1-hydroxyethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 91944012
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 76990979
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide;hydrochloride
CID 126783366
4-[(E)-3-[(2S)-2-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95285808
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 76990989
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
N-[1-[2-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119437390
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 126779801
1-[3-(4-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897284
N-methyl-4-[(E)-3-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxoprop-1-enyl]benzamide
CID 37446009
N-[4-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]benzamide
CID 119436674
4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95786379

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 126771770) is 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(C=CC(=O)N2CCCCC2C(C)N)cc1.
What is the InChIKey of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is USONCJUUPWNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(19)16-5-3-4-12-21(16)17(22)11-8-14-6-9-15(10-7-14)18(23)20-2/h6-11,13,16H,3-5,12,19H2,1-2H3,(H,20,23).
What are the key properties of 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 315.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 126771770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).