1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

C21H25Cl2N3O — CID 55809129

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCC(c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-15(19-10-7-17(22)13-20(19)23)25(2)21(27)24-14-16-5-8-18(9-6-16)26-11-3-4-12-26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,24,27)
InChIKeyXTRYOAXNJDFATH-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.50
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 55809129) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID55809129
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESCC(c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H25Cl2N3O/c1-15(19-10-7-17(22)13-20(19)23)25(2)21(27)24-14-16-5-8-18(9-6-16)26-11-3-4-12-26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,24,27)
InChIKeyXTRYOAXNJDFATH-UHFFFAOYSA-N
XLogP5.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-(2-methylpropyl)urea
CID 51934926
(2R)-2-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 28575686
(2S)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675494
(2R)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675493
2-(2,5-dichlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 35616684
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
1-[(4-chlorophenyl)methyl]-1-methyl-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86831390
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
CID 110752184
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
2-(2,4-dichlorophenoxy)-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521599
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 43778128
N-[1-(2,4-dichlorophenyl)ethyl]-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-3-carboxamide
CID 47996531

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (CID 55809129) is 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is CC(c1ccc(Cl)cc1Cl)N(C)C(=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is XTRYOAXNJDFATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-15(19-10-7-17(22)13-20(19)23)25(2)21(27)24-14-16-5-8-18(9-6-16)26-11-3-4-12-26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 406.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-1-methyl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 55809129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).