(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one

C18H28N2O2 — CID 124574688

IUPAC(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one
SMILESCN[C@H]1CCCN(C(=O)C[C@@H](C)Cc2ccccc2OC)C1
InChIInChI=1S/C18H28N2O2/c1-14(11-15-7-4-5-9-17(15)22-3)12-18(21)20-10-6-8-16(13-20)19-2/h4-5,7,9,14,16,19H,6,8,10-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyBJYCTVKNXRMTDO-HOCLYGCPSA-N
MW304.43 g/mol
LogP2.47
Rot. Bonds6

About (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one

(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one (PubChem CID 124574688) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one
PubChem CID124574688
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one
SMILESCN[C@H]1CCCN(C(=O)C[C@@H](C)Cc2ccccc2OC)C1
InChIInChI=1S/C18H28N2O2/c1-14(11-15-7-4-5-9-17(15)22-3)12-18(21)20-10-6-8-16(13-20)19-2/h4-5,7,9,14,16,19H,6,8,10-13H2,1-3H3/t14-,16-/m0/s1
InChIKeyBJYCTVKNXRMTDO-HOCLYGCPSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

(3R)-4-(2-methoxyphenyl)-1-[(3R)-3-methoxypiperidin-1-yl]-3-methylbutan-1-one
CID 95615452
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
(3R)-1-[(3R)-3-aminopyrrolidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 124686287
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119621899
1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 129414877
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124574868
3-(2-methoxyphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124574968
2-(2-hydroxyphenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 80740895
cyclopentyl-[(3S)-3-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]pyrrolidin-1-yl]methanone
CID 97323731
cyclopentyl-[(3S)-3-[[(2R)-1-(2-methoxyphenyl)propan-2-yl]amino]pyrrolidin-1-yl]methanone
CID 97323732
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbutan-1-one
CID 119661795

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one (CID 124574688) is (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one is CN[C@H]1CCCN(C(=O)C[C@@H](C)Cc2ccccc2OC)C1.
What is the InChIKey of (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one?
The InChIKey is BJYCTVKNXRMTDO-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14(11-15-7-4-5-9-17(15)22-3)12-18(21)20-10-6-8-16(13-20)19-2/h4-5,7,9,14,16,19H,6,8,10-13H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one?
(3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-methoxyphenyl)-3-methyl-1-[(3S)-3-(methylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 124574688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).