2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone

C19H30N2O2 — CID 97148077

IUPAC2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
SMILESCCC[C@]1(CO)CCCN(C(=O)Cc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C19H30N2O2/c1-4-10-19(15-22)11-5-12-21(14-19)18(23)13-16-6-8-17(9-7-16)20(2)3/h6-9,22H,4-5,10-15H2,1-3H3/t19-/m0/s1
InChIKeyFBEZMJNXKZMANU-IBGZPJMESA-N
MW318.46 g/mol
LogP2.70
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone

2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone (PubChem CID 97148077) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
PubChem CID97148077
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
SMILESCCC[C@]1(CO)CCCN(C(=O)Cc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C19H30N2O2/c1-4-10-19(15-22)11-5-12-21(14-19)18(23)13-16-6-8-17(9-7-16)20(2)3/h6-9,22H,4-5,10-15H2,1-3H3/t19-/m0/s1
InChIKeyFBEZMJNXKZMANU-IBGZPJMESA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
CID 99974497
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 95895025
2-[4-[[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130334
2-[4-[[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 97130335
2-(4-aminophenyl)-1-(3-methyl-3-propylpiperidin-1-yl)ethanone
CID 119791955
1-[(3R)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 99946177
3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97127610
(6R)-2-(cyclopropylmethyl)-8-[2-[4-(dimethylamino)phenyl]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97156784
1-[3-[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 97110704
(5R)-7-(cyclopropylmethyl)-2-[2-[4-(dimethylamino)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97120619
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
2-(1,3-benzodioxol-5-yl)-1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 72847038

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone (CID 97148077) is 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone is CCC[C@]1(CO)CCCN(C(=O)Cc2ccc(N(C)C)cc2)C1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
The InChIKey is FBEZMJNXKZMANU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H30N2O2/c1-4-10-19(15-22)11-5-12-21(14-19)18(23)13-16-6-8-17(9-7-16)20(2)3/h6-9,22H,4-5,10-15H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone?
2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone has a molecular weight of 318.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97148077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).