3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea

C17H21Cl2N3O2 — CID 42662613

IUPAC3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCOCCCN(Cc1cccn1C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H21Cl2N3O2/c1-21-9-4-6-13(21)12-22(10-5-11-24-2)17(23)20-16-14(18)7-3-8-15(16)19/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,23)
InChIKeyHOFMSONRXYTKJS-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.40
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea

3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea (PubChem CID 42662613) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
PubChem CID42662613
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC Name3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCOCCCN(Cc1cccn1C)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H21Cl2N3O2/c1-21-9-4-6-13(21)12-22(10-5-11-24-2)17(23)20-16-14(18)7-3-8-15(16)19/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,23)
InChIKeyHOFMSONRXYTKJS-UHFFFAOYSA-N
XLogP4.40
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 3884877
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650207
1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
CID 4317615
1-cyclopropyl-3-(2,6-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760064
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768077
2-[(2,3-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768091
2,6-dimethoxy-N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 4317190
N-cyclopropyl-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3939235
N-butyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3476329
2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4221802
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]dodecanamide
CID 42759885

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea (CID 42662613) is 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea is COCCCN(Cc1cccn1C)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
The InChIKey is HOFMSONRXYTKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2/c1-21-9-4-6-13(21)12-22(10-5-11-24-2)17(23)20-16-14(18)7-3-8-15(16)19/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,23).
What are the key properties of 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea?
3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea has a molecular weight of 370.28 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea is sourced from PubChem (CID 42662613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).