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

C23H28Cl2N4O — CID 71625826

IUPAC1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C23H28Cl2N4O/c1-16-3-2-9-29(16)22-8-10-28(15-22)21-6-4-20(5-7-21)27-23(30)26-14-17-11-18(24)13-19(25)12-17/h4-7,11-13,16,22H,2-3,8-10,14-15H2,1H3,(H2,26,27,30)
InChIKeyOJGQPGKTJLEYTJ-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.38
Rot. Bonds5

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

1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 71625826) has the molecular formula C23H28Cl2N4O and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
PubChem CID71625826
Molecular FormulaC23H28Cl2N4O
Molecular Weight447.41 g/mol
Exact Mass446.16
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C23H28Cl2N4O/c1-16-3-2-9-29(16)22-8-10-28(15-22)21-6-4-20(5-7-21)27-23(30)26-14-17-11-18(24)13-19(25)12-17/h4-7,11-13,16,22H,2-3,8-10,14-15H2,1H3,(H2,26,27,30)
InChIKeyOJGQPGKTJLEYTJ-UHFFFAOYSA-N
XLogP5.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 71625826) is 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is CC1CCCN1C1CCN(c2ccc(NC(=O)NCc3cc(Cl)cc(Cl)c3)cc2)C1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is OJGQPGKTJLEYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O/c1-16-3-2-9-29(16)22-8-10-28(15-22)21-6-4-20(5-7-21)27-23(30)26-14-17-11-18(24)13-19(25)12-17/h4-7,11-13,16,22H,2-3,8-10,14-15H2,1H3,(H2,26,27,30).
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 447.41 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 71625826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).