1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone

C22H29N3O2 — CID 97277591

IUPAC1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
SMILESCN(C)c1ccc(CC(=O)N2CCN(Cc3ccccc3)C[C@H](O)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-23(2)20-10-8-18(9-11-20)14-22(27)25-13-12-24(16-21(26)17-25)15-19-6-4-3-5-7-19/h3-11,21,26H,12-17H2,1-2H3/t21-/m0/s1
InChIKeyWMOJMUAFHAGIKH-NRFANRHFSA-N
MW367.49 g/mol
LogP2.00
Rot. Bonds5

About 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone (PubChem CID 97277591) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
PubChem CID97277591
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
SMILESCN(C)c1ccc(CC(=O)N2CCN(Cc3ccccc3)C[C@H](O)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-23(2)20-10-8-18(9-11-20)14-22(27)25-13-12-24(16-21(26)17-25)15-19-6-4-3-5-7-19/h3-11,21,26H,12-17H2,1-2H3/t21-/m0/s1
InChIKeyWMOJMUAFHAGIKH-NRFANRHFSA-N
XLogP2.00
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.00
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

1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 97276411
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 72890028
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-butoxyethanone
CID 97278011
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
4-benzyl-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894755
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 50907049
1-[(6R)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 97283699
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-(4-benzyl-6-hydroxy-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxamide
CID 74246478

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
The IUPAC name of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone (CID 97277591) is 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
The canonical SMILES for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone is CN(C)c1ccc(CC(=O)N2CCN(Cc3ccccc3)C[C@H](O)C2)cc1.
What is the InChIKey of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
The InChIKey is WMOJMUAFHAGIKH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23(2)20-10-8-18(9-11-20)14-22(27)25-13-12-24(16-21(26)17-25)15-19-6-4-3-5-7-19/h3-11,21,26H,12-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone?
1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone has a molecular weight of 367.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-2-[4-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 97277591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).