1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea

C21H23Cl2N3O2 — CID 60576943

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23Cl2N3O2/c22-17-7-6-16(19(23)13-17)14-24-21(28)25-18-8-3-15(4-9-18)5-10-20(27)26-11-1-2-12-26/h3-4,6-9,13H,1-2,5,10-12,14H2,(H2,24,25,28)
InChIKeyIWHDZMTWBHJOLO-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.87
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea

1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea (PubChem CID 60576943) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
PubChem CID60576943
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23Cl2N3O2/c22-17-7-6-16(19(23)13-17)14-24-21(28)25-18-8-3-15(4-9-18)5-10-20(27)26-11-1-2-12-26/h3-4,6-9,13H,1-2,5,10-12,14H2,(H2,24,25,28)
InChIKeyIWHDZMTWBHJOLO-UHFFFAOYSA-N
XLogP4.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxypropyl)-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577432
3-chloro-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]benzamide
CID 110314357
1-[(4-chlorophenyl)methyl]-3-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]urea;methanol
CID 156825295
1-[1-(2-chlorophenyl)ethyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577236
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
1-benzyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 38953906
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
N-(4-chlorophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 51362513
1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
CID 52667072
1-(5-methyl-1H-pyrazol-3-yl)-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 99835760
N-[4-[(2,4-dichlorophenyl)methylcarbamoylamino]phenyl]-2-methoxyacetamide
CID 55697658

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea (CID 60576943) is 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea is O=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea?
The InChIKey is IWHDZMTWBHJOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-17-7-6-16(19(23)13-17)14-24-21(28)25-18-8-3-15(4-9-18)5-10-20(27)26-11-1-2-12-26/h3-4,6-9,13H,1-2,5,10-12,14H2,(H2,24,25,28).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea?
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea has a molecular weight of 420.34 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea is sourced from PubChem (CID 60576943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).