1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

C23H28Cl2N4O — CID 25263865

IUPAC1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H28Cl2N4O/c1-15-10-20(28-9-7-21(14-28)29-8-3-4-16(29)2)5-6-22(15)27-23(30)26-19-12-17(24)11-18(25)13-19/h5-6,10-13,16,21H,3-4,7-9,14H2,1-2H3,(H2,26,27,30)
InChIKeyTXYHNJMNQMYNTO-UHFFFAOYSA-N
MW447.41 g/mol
LogP6.01
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 25263865) has the molecular formula C23H28Cl2N4O and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
PubChem CID25263865
Molecular FormulaC23H28Cl2N4O
Molecular Weight447.41 g/mol
Exact Mass446.16
IUPAC Name1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H28Cl2N4O/c1-15-10-20(28-9-7-21(14-28)29-8-3-4-16(29)2)5-6-22(15)27-23(30)26-19-12-17(24)11-18(25)13-19/h5-6,10-13,16,21H,3-4,7-9,14H2,1-2H3,(H2,26,27,30)
InChIKeyTXYHNJMNQMYNTO-UHFFFAOYSA-N
XLogP6.01
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Dichlorophenyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263864
1-Cyclohexyl-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263990
1-Cyclohexyl-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263991
4-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
CID 25264122
1-[(3,5-Dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 71625826
N-[3-(3-cyanophenyl)-2-cyclopenten-1-yl]-N''-(3,5-dichlorophenyl)-N-[2-(1-pyrrolidinyl)ethyl]urea
CID 11641333
1-(3,5-Dichlorophenyl)-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263866
1-[(3,5-Dichlorophenyl)methyl]-3-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263867
4-methyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
CID 25264260
1-(3,5-Dichloro-phenyl)-3-[2-(4-dimethylamino-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-urea
CID 44400950
3-(5-Chloro-2-methylphenyl)-1-{3-[4-(2,5-dimethylphenyl)piperazin-1-YL]propyl}urea
CID 2235123
4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide
CID 2795983

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 25263865) is 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is TXYHNJMNQMYNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O/c1-15-10-20(28-9-7-21(14-28)29-8-3-4-16(29)2)5-6-22(15)27-23(30)26-19-12-17(24)11-18(25)13-19/h5-6,10-13,16,21H,3-4,7-9,14H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 447.41 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 25263865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).