1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

C16H27N3O2 — CID 70739246

IUPAC1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCOCCCC1CCCN(C(=O)CCn2ccnc2C)C1
InChIInChI=1S/C16H27N3O2/c1-14-17-8-11-18(14)10-7-16(20)19-9-3-5-15(13-19)6-4-12-21-2/h8,11,15H,3-7,9-10,12-13H2,1-2H3
InChIKeyPJDSIMUTMSRFTR-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.25
Rot. Bonds7

About 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 70739246) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID70739246
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCOCCCC1CCCN(C(=O)CCn2ccnc2C)C1
InChIInChI=1S/C16H27N3O2/c1-14-17-8-11-18(14)10-7-16(20)19-9-3-5-15(13-19)6-4-12-21-2/h8,11,15H,3-7,9-10,12-13H2,1-2H3
InChIKeyPJDSIMUTMSRFTR-UHFFFAOYSA-N
XLogP2.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R*,4R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72872719
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
1-[3-[3-[(2-Methylimidazol-1-yl)methyl]piperidine-1-carbonyl]azetidin-1-yl]ethanone
CID 110246353
1-{3-[(1-Methylimidazol-2-YL)methyl]piperidin-1-YL}ethanone
CID 110269228
1-[4-[(2-Ethylimidazol-1-yl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 56724024
ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate
CID 51419312
1-(8-Azaspiro[4.5]decan-8-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 71984085
4-(1-ethyl-1H-imidazol-2-yl)-1-(3-methoxypropanoyl)piperidine
CID 72911298
2-(2-ethylimidazol-1-yl)-1-[(2R)-2-(3-methoxypropyl)piperidin-1-yl]ethanone
CID 97135370
(4-hydroxycyclohexyl)-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 125521636
[(3R*,5R*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 70763005
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-3-(oxan-3-yl)propanamide
CID 132291335

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 70739246) is 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is COCCCC1CCCN(C(=O)CCn2ccnc2C)C1.
What is the InChIKey of 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is PJDSIMUTMSRFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-14-17-8-11-18(14)10-7-16(20)19-9-3-5-15(13-19)6-4-12-21-2/h8,11,15H,3-7,9-10,12-13H2,1-2H3.
What are the key properties of 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 293.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 70739246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).