1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone

C14H21N3O2 — CID 118550657

IUPAC1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H](N)C[C@H](N)C2)c1
InChIInChI=1S/C14H21N3O2/c1-19-13-4-2-3-10(5-13)6-14(18)17-8-11(15)7-12(16)9-17/h2-5,11-12H,6-9,15-16H2,1H3/t11-,12+
InChIKeyGFDOIOMFFSHJKC-TXEJJXNPSA-N
MW263.34 g/mol
LogP0.12
Rot. Bonds3

About 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 118550657) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID118550657
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2C[C@H](N)C[C@H](N)C2)c1
InChIInChI=1S/C14H21N3O2/c1-19-13-4-2-3-10(5-13)6-14(18)17-8-11(15)7-12(16)9-17/h2-5,11-12H,6-9,15-16H2,1H3/t11-,12+
InChIKeyGFDOIOMFFSHJKC-TXEJJXNPSA-N
XLogP0.12
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1-[2-(3-methoxyphenyl)acetyl]-N-methylazetidine-3-carboxamide
CID 136532081
4-amino-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-one
CID 112534714
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
2-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 124821230
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 118550657) is 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2C[C@H](N)C[C@H](N)C2)c1.
What is the InChIKey of 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is GFDOIOMFFSHJKC-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-19-13-4-2-3-10(5-13)6-14(18)17-8-11(15)7-12(16)9-17/h2-5,11-12H,6-9,15-16H2,1H3/t11-,12+.
What are the key properties of 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 263.34 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 118550657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).