1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone

C19H31N3O2 — CID 95895025

IUPAC1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C19H31N3O2/c1-20(2)15-19(24)10-5-12-22(13-11-19)18(23)14-16-6-8-17(9-7-16)21(3)4/h6-9,24H,5,10-15H2,1-4H3/t19-/m0/s1
InChIKeyQWAYTFOVSUQXOZ-IBGZPJMESA-N
MW333.48 g/mol
LogP1.60
Rot. Bonds5

About 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone

1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone (PubChem CID 95895025) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
PubChem CID95895025
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C19H31N3O2/c1-20(2)15-19(24)10-5-12-22(13-11-19)18(23)14-16-6-8-17(9-7-16)21(3)4/h6-9,24H,5,10-15H2,1-4H3/t19-/m0/s1
InChIKeyQWAYTFOVSUQXOZ-IBGZPJMESA-N
XLogP1.60
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
(3R)-1-[2-[4-(dimethylamino)phenyl]acetyl]-3-methylpiperidine-3-carbonitrile
CID 99974497
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 56911883
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
2-[4-(dimethylamino)phenyl]-1-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 97148077
2-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 56884508
1-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-2-naphthalen-2-ylethanone
CID 124983809
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]acetamide
CID 110674829
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
CID 95723952

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
The IUPAC name of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone (CID 95895025) is 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
The canonical SMILES for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone is CN(C)C[C@]1(O)CCCN(C(=O)Cc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
The InChIKey is QWAYTFOVSUQXOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31N3O2/c1-20(2)15-19(24)10-5-12-22(13-11-19)18(23)14-16-6-8-17(9-7-16)21(3)4/h6-9,24H,5,10-15H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 95895025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).