4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one

C19H29ClN2O2 — CID 72872944

IUPAC4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCN(C)C[C@H]1C[C@H](CO)CN(C(=O)CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H29ClN2O2/c1-21(2)11-16-10-17(14-23)13-22(12-16)19(24)5-3-4-15-6-8-18(20)9-7-15/h6-9,16-17,23H,3-5,10-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyHDNCZMCDEYGCGP-SJORKVTESA-N
MW352.91 g/mol
LogP2.68
Rot. Bonds7

About 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one

4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 72872944) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
PubChem CID72872944
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCN(C)C[C@H]1C[C@H](CO)CN(C(=O)CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H29ClN2O2/c1-21(2)11-16-10-17(14-23)13-22(12-16)19(24)5-3-4-15-6-8-18(20)9-7-15/h6-9,16-17,23H,3-5,10-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyHDNCZMCDEYGCGP-SJORKVTESA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 72931314
6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 153068459
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 72940228
2-[(2-chlorophenyl)methylsulfanyl]-1-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]ethanone
CID 156606670
1-[4-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]piperidin-2-one
CID 72940031
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 72861258
1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
CID 154895459
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(6-fluoro-1H-benzimidazol-2-yl)propan-1-one
CID 72925601
4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
CID 45212389
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-(2-ethoxyphenyl)ethanone
CID 72872431
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 86824492

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one (CID 72872944) is 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one is CN(C)C[C@H]1C[C@H](CO)CN(C(=O)CCCc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is HDNCZMCDEYGCGP-SJORKVTESA-N. The full InChI is InChI=1S/C19H29ClN2O2/c1-21(2)11-16-10-17(14-23)13-22(12-16)19(24)5-3-4-15-6-8-18(20)9-7-15/h6-9,16-17,23H,3-5,10-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one?
4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 352.91 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72872944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).