2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one

C21H34N2O2 — CID 111114902

IUPAC2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
SMILESCc1cccc(CNC(CC(C)C)C(=O)N2CCC(CO)CC2)c1C
InChIInChI=1S/C21H34N2O2/c1-15(2)12-20(21(25)23-10-8-18(14-24)9-11-23)22-13-19-7-5-6-16(3)17(19)4/h5-7,15,18,20,22,24H,8-14H2,1-4H3
InChIKeyNWWYPJAVVAQQQB-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.04
Rot. Bonds7

About 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one

2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 111114902) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
PubChem CID111114902
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
SMILESCc1cccc(CNC(CC(C)C)C(=O)N2CCC(CO)CC2)c1C
InChIInChI=1S/C21H34N2O2/c1-15(2)12-20(21(25)23-10-8-18(14-24)9-11-23)22-13-19-7-5-6-16(3)17(19)4/h5-7,15,18,20,22,24H,8-14H2,1-4H3
InChIKeyNWWYPJAVVAQQQB-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one
CID 124556785
N-[1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 75516650
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-sulfanylpropanoic acid
CID 88686522
4-(2,3-dimethylphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83922020
2-(2-benzylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 166191419
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 95353955
1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95631526
(2S)-2-anilino-4-methyl-1-(4-propan-2-ylpiperidin-1-yl)pentan-1-one
CID 166782041
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one (CID 111114902) is 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one is Cc1cccc(CNC(CC(C)C)C(=O)N2CCC(CO)CC2)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is NWWYPJAVVAQQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-15(2)12-20(21(25)23-10-8-18(14-24)9-11-23)22-13-19-7-5-6-16(3)17(19)4/h5-7,15,18,20,22,24H,8-14H2,1-4H3.
What are the key properties of 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one?
2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 346.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 111114902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).