[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

C21H34N2O3 — CID 95874293

IUPAC[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1
InChIInChI=1S/C21H34N2O3/c1-20(2,25)11-9-17-7-5-8-18(15-17)19(24)23-13-6-10-21(26,12-14-23)16-22(3)4/h5,7-8,15,25-26H,6,9-14,16H2,1-4H3/t21-/m0/s1
InChIKeyMTYKICSGTDZNCW-NRFANRHFSA-N
MW362.51 g/mol
LogP2.31
Rot. Bonds6

About [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 95874293) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID95874293
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN(C)C[C@]1(O)CCCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1
InChIInChI=1S/C21H34N2O3/c1-20(2,25)11-9-17-7-5-8-18(15-17)19(24)23-13-6-10-21(26,12-14-23)16-22(3)4/h5,7-8,15,25-26H,6,9-14,16H2,1-4H3/t21-/m0/s1
InChIKeyMTYKICSGTDZNCW-NRFANRHFSA-N
XLogP2.31
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone with MolForge

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Related Compounds

[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70745959
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 72871834
7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70757505
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 70770536
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70788922
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
CID 95867172
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 95874293) is [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CN(C)C[C@]1(O)CCCN(C(=O)c2cccc(CCC(C)(C)O)c2)CC1.
What is the InChIKey of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is MTYKICSGTDZNCW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-20(2,25)11-9-17-7-5-8-18(15-17)19(24)23-13-6-10-21(26,12-14-23)16-22(3)4/h5,7-8,15,25-26H,6,9-14,16H2,1-4H3/t21-/m0/s1.
What are the key properties of [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 362.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 95874293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).