2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

C19H27N3O2 — CID 154757348

IUPAC2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(CCOc2ccccc2C#N)C1
InChIInChI=1S/C19H27N3O2/c1-23-18-12-17(14-21-8-4-5-9-21)22(15-18)10-11-24-19-7-3-2-6-16(19)13-20/h2-3,6-7,17-18H,4-5,8-12,14-15H2,1H3/t17-,18-/m0/s1
InChIKeyQHFZLSPMOYUDDC-ROUUACIJSA-N
MW329.44 g/mol
LogP2.12
Rot. Bonds7

About 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 154757348) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID154757348
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(CCOc2ccccc2C#N)C1
InChIInChI=1S/C19H27N3O2/c1-23-18-12-17(14-21-8-4-5-9-21)22(15-18)10-11-24-19-7-3-2-6-16(19)13-20/h2-3,6-7,17-18H,4-5,8-12,14-15H2,1H3/t17-,18-/m0/s1
InChIKeyQHFZLSPMOYUDDC-ROUUACIJSA-N
XLogP2.12
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 116634750
2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
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2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
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2-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]benzonitrile
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2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[2-(3-ethylmorpholin-4-yl)ethoxy]benzonitrile
CID 43613135
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[2-[(3S)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]ethoxy]benzonitrile
CID 129483611
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 154757348) is 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is CO[C@H]1C[C@@H](CN2CCCC2)N(CCOc2ccccc2C#N)C1.
What is the InChIKey of 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is QHFZLSPMOYUDDC-ROUUACIJSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-23-18-12-17(14-21-8-4-5-9-21)22(15-18)10-11-24-19-7-3-2-6-16(19)13-20/h2-3,6-7,17-18H,4-5,8-12,14-15H2,1H3/t17-,18-/m0/s1.
What are the key properties of 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 329.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 154757348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).