1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea

C24H30N4O2 — CID 10136042

IUPAC1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C24H30N4O2/c1-26(2)24(29)27(3)22-13-15-28(18-22)14-4-16-30-23-11-9-21(10-12-23)20-7-5-19(17-25)6-8-20/h5-12,22H,4,13-16,18H2,1-3H3/t22-/m1/s1
InChIKeyQYPAFVUCNXGOFC-JOCHJYFZSA-N
MW406.53 g/mol
LogP3.68
Rot. Bonds7

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

1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea (PubChem CID 10136042) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
PubChem CID10136042
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C24H30N4O2/c1-26(2)24(29)27(3)22-13-15-28(18-22)14-4-16-30-23-11-9-21(10-12-23)20-7-5-19(17-25)6-8-20/h5-12,22H,4,13-16,18H2,1-3H3/t22-/m1/s1
InChIKeyQYPAFVUCNXGOFC-JOCHJYFZSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
CID 10164834
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
CID 22994404
[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]-methylcarbamic acid
CID 22994364
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]-2-iodobenzonitrile
CID 21358885
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
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
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
N-methyl-N-[1-[3-(4-methylphenoxy)propyl]pyrrolidin-3-yl]methanesulfonamide
CID 23560169

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
The IUPAC name of 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea (CID 10136042) is 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
The InChIKey is QYPAFVUCNXGOFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-26(2)24(29)27(3)22-13-15-28(18-22)14-4-16-30-23-11-9-21(10-12-23)20-7-5-19(17-25)6-8-20/h5-12,22H,4,13-16,18H2,1-3H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea has a molecular weight of 406.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 10136042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).