[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid

C22H25N3O3 — CID 22994364

IUPAC[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-24(22(26)27)21-4-2-13-25(21)14-3-15-28-20-11-9-19(10-12-20)18-7-5-17(16-23)6-8-18/h5-12,21H,2-4,13-15H2,1H3,(H,26,27)
InChIKeyLHLHYXPHZMMVSG-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.03
Rot. Bonds7

About [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid

[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid (PubChem CID 22994364) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
PubChem CID22994364
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-24(22(26)27)21-4-2-13-25(21)14-3-15-28-20-11-9-19(10-12-20)18-7-5-17(16-23)6-8-18/h5-12,21H,2-4,13-15H2,1H3,(H,26,27)
InChIKeyLHLHYXPHZMMVSG-UHFFFAOYSA-N
XLogP4.03
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-4-fluoro-N-methylbenzamide
CID 69355815
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69355941
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
1-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-N-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1-carboxamide
CID 90952195
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-2-methylbenzenesulfonamide
CID 69357390
4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
CID 69355786
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
CID 68928742
4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95315374

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid (CID 22994364) is [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid is CN(C(=O)O)C1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid?
The InChIKey is LHLHYXPHZMMVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24(22(26)27)21-4-2-13-25(21)14-3-15-28-20-11-9-19(10-12-20)18-7-5-17(16-23)6-8-18/h5-12,21H,2-4,13-15H2,1H3,(H,26,27).
What are the key properties of [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid?
[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid has a molecular weight of 379.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid is sourced from PubChem (CID 22994364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).