1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea

C19H23N3O — CID 108988759

IUPAC1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cccc(CNC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C19H23N3O/c1-15-5-4-6-16(13-15)14-20-19(23)21-17-7-9-18(10-8-17)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H2,20,21,23)
InChIKeyHJPHZLZGEATGDM-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.92
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea

1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 108988759) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID108988759
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1cccc(CNC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C19H23N3O/c1-15-5-4-6-16(13-15)14-20-19(23)21-17-7-9-18(10-8-17)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H2,20,21,23)
InChIKeyHJPHZLZGEATGDM-UHFFFAOYSA-N
XLogP3.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
1-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 47159445
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
N'-(3-methylphenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108953051
1-[(E)-2-(3-methylphenyl)ethenyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108905514
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea (CID 108988759) is 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea is Cc1cccc(CNC(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is HJPHZLZGEATGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-15-5-4-6-16(13-15)14-20-19(23)21-17-7-9-18(10-8-17)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H2,20,21,23).
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea?
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 309.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 108988759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).