N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide

C32H43N3O3 — CID 10164834

IUPACN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(C(=O)CC(C)(C)C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C32H43N3O3/c1-31(2,3)20-29(36)35(30(37)21-32(4,5)6)27-16-18-34(23-27)17-7-19-38-28-14-12-26(13-15-28)25-10-8-24(22-33)9-11-25/h8-15,27H,7,16-21,23H2,1-6H3/t27-/m1/s1
InChIKeyHOAMHIJRFYUNRN-HHHXNRCGSA-N
MW517.71 g/mol
LogP6.30
Rot. Bonds9

About N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide (PubChem CID 10164834) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
PubChem CID10164834
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC NameN-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(C(=O)CC(C)(C)C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C32H43N3O3/c1-31(2,3)20-29(36)35(30(37)21-32(4,5)6)27-16-18-34(23-27)17-7-19-38-28-14-12-26(13-15-28)25-10-8-24(22-33)9-11-25/h8-15,27H,7,16-21,23H2,1-6H3/t27-/m1/s1
InChIKeyHOAMHIJRFYUNRN-HHHXNRCGSA-N
XLogP6.30
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 10206738
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10115587
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 10188851
4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
CID 21358885
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
CID 22994364
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide?
The IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide (CID 10164834) is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N(C(=O)CC(C)(C)C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide?
The InChIKey is HOAMHIJRFYUNRN-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-31(2,3)20-29(36)35(30(37)21-32(4,5)6)27-16-18-34(23-27)17-7-19-38-28-14-12-26(13-15-28)25-10-8-24(22-33)9-11-25/h8-15,27H,7,16-21,23H2,1-6H3/t27-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide?
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide has a molecular weight of 517.71 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 10164834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).