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

C17H27N3O2 — CID 72900277

IUPAC1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C17H27N3O2/c1-14-18-7-10-19(14)9-5-16(22)20-8-2-6-17(12-20,13-21)11-15-3-4-15/h7,10,15,21H,2-6,8-9,11-13H2,1H3
InChIKeyNQXLFHLTWYIVFK-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.98
Rot. Bonds6

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

1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 72900277) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID72900277
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCCC(CO)(CC2CC2)C1
InChIInChI=1S/C17H27N3O2/c1-14-18-7-10-19(14)9-5-16(22)20-8-2-6-17(12-20,13-21)11-15-3-4-15/h7,10,15,21H,2-6,8-9,11-13H2,1H3
InChIKeyNQXLFHLTWYIVFK-UHFFFAOYSA-N
XLogP1.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5R)-9-(cyclohexylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 42519327
[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 97123436
3-(2-methylimidazol-1-yl)-1-[4-[(2S)-1-methylpiperidin-2-yl]piperidin-1-yl]propan-1-one
CID 92632378
2-(2-hydroxyethyl)-9-[3-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 86284845
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 70735997
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 70779136
2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 72847038
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 97139381
1-[4-(1-adamantyl)piperazin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 56904603
1-[2-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97121947
4-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 126451472
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 72900277) is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CCC(=O)N1CCCC(CO)(CC2CC2)C1.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is NQXLFHLTWYIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14-18-7-10-19(14)9-5-16(22)20-8-2-6-17(12-20,13-21)11-15-3-4-15/h7,10,15,21H,2-6,8-9,11-13H2,1H3.
What are the key properties of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 72900277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).