1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

C22H27N3O5 — CID 55701806

IUPAC1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-28-18-12-17(13-19(29-2)20(18)30-3)24-22(27)23-14-15-7-6-8-16(11-15)21(26)25-9-4-5-10-25/h6-8,11-13H,4-5,9-10,14H2,1-3H3,(H2,23,24,27)
InChIKeyJIENDCFBDFQKPQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.27
Rot. Bonds7

About 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 55701806) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID55701806
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-28-18-12-17(13-19(29-2)20(18)30-3)24-22(27)23-14-15-7-6-8-16(11-15)21(26)25-9-4-5-10-25/h6-8,11-13H,4-5,9-10,14H2,1-3H3,(H2,23,24,27)
InChIKeyJIENDCFBDFQKPQ-UHFFFAOYSA-N
XLogP3.27
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)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

N-ethyl-4-[[3-(pyrrolidine-1-carbonyl)phenyl]methylcarbamoylamino]benzamide
CID 55804667
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55836314
1-(4-chloro-3-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55747688
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
2-(2,6-dimethylphenoxy)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 55710063
1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90521505
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
CID 46477188
3,4-diethoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46467040
1-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 53089926
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55701972

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 55701806) is 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)cc(OC)c1OC.
What is the InChIKey of 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is JIENDCFBDFQKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-28-18-12-17(13-19(29-2)20(18)30-3)24-22(27)23-14-15-7-6-8-16(11-15)21(26)25-9-4-5-10-25/h6-8,11-13H,4-5,9-10,14H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 413.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 55701806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).