3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide

C16H24N4O3 — CID 132776686

IUPAC3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1(OC)CCCN(C(=O)/C=C/c2cnc[nH]2)C1
InChIInChI=1S/C16H24N4O3/c1-17-14(21)6-8-16(23-2)7-3-9-20(11-16)15(22)5-4-13-10-18-12-19-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,21)(H,18,19)/b5-4+
InChIKeyGBSJXJBGIMBEII-SNAWJCMRSA-N
MW320.39 g/mol
LogP0.96
Rot. Bonds6

About 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide

3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide (PubChem CID 132776686) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide
PubChem CID132776686
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCC1(OC)CCCN(C(=O)/C=C/c2cnc[nH]2)C1
InChIInChI=1S/C16H24N4O3/c1-17-14(21)6-8-16(23-2)7-3-9-20(11-16)15(22)5-4-13-10-18-12-19-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,21)(H,18,19)/b5-4+
InChIKeyGBSJXJBGIMBEII-SNAWJCMRSA-N
XLogP0.96
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]carbamoyl]piperidine-1-carboxylate
CID 145975803
CID 46868484
CID 46868484
(E)-N-(1-(1-(L-alanyl)piperidin-4-yl)ethyl)-3-(1H-imidazol-4-yl)acrylamide
CID 132227650
(E)-3-(1H-imidazol-5-yl)-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 58432975
(E)-1-(3-acetylpiperidin-1-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 141809679
(E)-1-(3-acetylpiperidin-1-yl)-3-(1H-imidazol-5-yl)prop-2-en-1-one;but-2-ene
CID 141809715
(E)-N-[1-[1-(2-aminopropanoyl)piperidin-4-yl]ethyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 146193078
(E)-5-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-1-(1H-imidazol-5-yl)hex-1-en-3-one
CID 149550109
3-amino-N-[4-[(E)-4-(1H-imidazol-5-yl)-2-oxobut-3-enyl]cyclohexyl]propanamide
CID 152926964
3-butan-2-yl-6-(1H-imidazol-5-ylmethylidene)piperazine-2,5-dione
CID 75237390
3-[(3S)-1-(1H-imidazol-5-ylmethyl)-3-methoxypiperidin-3-yl]-N-methylpropanamide
CID 129579422
3-[(3R)-1-(1H-imidazol-5-ylmethyl)-3-methoxypiperidin-3-yl]-N-methylpropanamide
CID 129579424

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide (CID 132776686) is 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide is CNC(=O)CCC1(OC)CCCN(C(=O)/C=C/c2cnc[nH]2)C1.
What is the InChIKey of 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide?
The InChIKey is GBSJXJBGIMBEII-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-17-14(21)6-8-16(23-2)7-3-9-20(11-16)15(22)5-4-13-10-18-12-19-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,21)(H,18,19)/b5-4+.
What are the key properties of 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide?
3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide has a molecular weight of 320.39 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-3-methoxypiperidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 132776686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).