4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile

C19H27N3O2 — CID 97093571

IUPAC4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
SMILESCC(=O)N1CC[C@@H](NCc2cccc(OCCCC#N)c2)[C@@H](C)C1
InChIInChI=1S/C19H27N3O2/c1-15-14-22(16(2)23)10-8-19(15)21-13-17-6-5-7-18(12-17)24-11-4-3-9-20/h5-7,12,15,19,21H,3-4,8,10-11,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyOOEVSGOUOVRPFU-HNAYVOBHSA-N
MW329.44 g/mol
LogP2.72
Rot. Bonds7

About 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile

4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile (PubChem CID 97093571) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
PubChem CID97093571
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
SMILESCC(=O)N1CC[C@@H](NCc2cccc(OCCCC#N)c2)[C@@H](C)C1
InChIInChI=1S/C19H27N3O2/c1-15-14-22(16(2)23)10-8-19(15)21-13-17-6-5-7-18(12-17)24-11-4-3-9-20/h5-7,12,15,19,21H,3-4,8,10-11,13-14H2,1-2H3/t15-,19+/m0/s1
InChIKeyOOEVSGOUOVRPFU-HNAYVOBHSA-N
XLogP2.72
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile with MolForge

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Related Compounds

1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093572
1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101122
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 71927585
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520
4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75514793
4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile
CID 119128738

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile (CID 97093571) is 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile is CC(=O)N1CC[C@@H](NCc2cccc(OCCCC#N)c2)[C@@H](C)C1.
What is the InChIKey of 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile?
The InChIKey is OOEVSGOUOVRPFU-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15-14-22(16(2)23)10-8-19(15)21-13-17-6-5-7-18(12-17)24-11-4-3-9-20/h5-7,12,15,19,21H,3-4,8,10-11,13-14H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile?
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile has a molecular weight of 329.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 97093571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).