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

C20H29NO3 — CID 70735997

IUPAC1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCCC(CO)(CC3CC3)C2)c1
InChIInChI=1S/C20H29NO3/c1-24-18-5-2-4-16(12-18)8-9-19(23)21-11-3-10-20(14-21,15-22)13-17-6-7-17/h2,4-5,12,17,22H,3,6-11,13-15H2,1H3
InChIKeyAGAVAABWXJTHBI-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.03
Rot. Bonds7

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

1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 70735997) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID70735997
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCCC(CO)(CC3CC3)C2)c1
InChIInChI=1S/C20H29NO3/c1-24-18-5-2-4-16(12-18)8-9-19(23)21-11-3-10-20(14-21,15-22)13-17-6-7-17/h2,4-5,12,17,22H,3,6-11,13-15H2,1H3
InChIKeyAGAVAABWXJTHBI-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-ethyl-1-[3-(3-methoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97156084
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 45218374
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 167762493
3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one (CID 70735997) is 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CCCC(CO)(CC3CC3)C2)c1.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is AGAVAABWXJTHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-24-18-5-2-4-16(12-18)8-9-19(23)21-11-3-10-20(14-21,15-22)13-17-6-7-17/h2,4-5,12,17,22H,3,6-11,13-15H2,1H3.
What are the key properties of 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 70735997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).