1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one

C15H29N3O — CID 124696237

IUPAC1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
SMILESC[C@H]1CCCN(C(=O)CCC2CCNCC2)[C@@H]1CN
InChIInChI=1S/C15H29N3O/c1-12-3-2-10-18(14(12)11-16)15(19)5-4-13-6-8-17-9-7-13/h12-14,17H,2-11,16H2,1H3/t12-,14+/m0/s1
InChIKeyDDQHSFPTZBWJBE-GXTWGEPZSA-N
MW267.42 g/mol
LogP1.35
Rot. Bonds4

About 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one

1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 124696237) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
PubChem CID124696237
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one
SMILESC[C@H]1CCCN(C(=O)CCC2CCNCC2)[C@@H]1CN
InChIInChI=1S/C15H29N3O/c1-12-3-2-10-18(14(12)11-16)15(19)5-4-13-6-8-17-9-7-13/h12-14,17H,2-11,16H2,1H3/t12-,14+/m0/s1
InChIKeyDDQHSFPTZBWJBE-GXTWGEPZSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3-piperidin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 107068807
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-[(3S)-oxan-3-yl]propan-1-one
CID 124691768
[2-(aminomethyl)-3-methylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 119260965
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160742
1-(2-ethylpyrrolidin-1-yl)-3-piperidin-4-ylpropan-1-one
CID 62210226
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-cyclopentylethanone
CID 95357695
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 114038039
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 62479215
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-piperidin-4-ylpropan-1-one
CID 79938269
1-(3-piperidin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 62210229

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one (CID 124696237) is 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one is C[C@H]1CCCN(C(=O)CCC2CCNCC2)[C@@H]1CN.
What is the InChIKey of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
The InChIKey is DDQHSFPTZBWJBE-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H29N3O/c1-12-3-2-10-18(14(12)11-16)15(19)5-4-13-6-8-17-9-7-13/h12-14,17H,2-11,16H2,1H3/t12-,14+/m0/s1.
What are the key properties of 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one?
1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 267.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 124696237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).