1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C21H27N3O2 — CID 4226014

IUPAC1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-4-5-18(12-16(15)2)23-21(25)22-13-17-10-11-24(14-17)19-6-8-20(26-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyZBDXYOGKBNIIDH-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.96
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 4226014) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID4226014
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-4-5-18(12-16(15)2)23-21(25)22-13-17-10-11-24(14-17)19-6-8-20(26-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyZBDXYOGKBNIIDH-UHFFFAOYSA-N
XLogP3.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea 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

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3687662
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 3687659
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493146
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
1-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(2-methylphenyl)urea
CID 95157772
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
1-(2,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493143
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 125145752
2-[(3,4-dimethylphenyl)carbamoylamino]-N-(4-methoxyphenyl)acetamide
CID 42766024

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 4226014) is 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is COc1ccc(N2CCC(CNC(=O)Nc3ccc(C)c(C)c3)C2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ZBDXYOGKBNIIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-4-5-18(12-16(15)2)23-21(25)22-13-17-10-11-24(14-17)19-6-8-20(26-3)9-7-19/h4-9,12,17H,10-11,13-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 353.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 4226014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).