3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

C22H25Cl2N3O — CID 59401771

IUPAC3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C22H25Cl2N3O/c1-15-3-2-9-27(15)21-8-10-26(14-21)20-6-4-19(5-7-20)25-22(28)16-11-17(23)13-18(24)12-16/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H,25,28)
InChIKeyMIXABWQHZDQHOX-UHFFFAOYSA-N
MW418.37 g/mol
LogP5.31
Rot. Bonds4

About 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide

3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (PubChem CID 59401771) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
PubChem CID59401771
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC Name3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
SMILESCC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C22H25Cl2N3O/c1-15-3-2-9-27(15)21-8-10-26(14-21)20-6-4-19(5-7-20)25-22(28)16-11-17(23)13-18(24)12-16/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H,25,28)
InChIKeyMIXABWQHZDQHOX-UHFFFAOYSA-N
XLogP5.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
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 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide (CID 59401771) is 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is CC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1.
What is the InChIKey of 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
The InChIKey is MIXABWQHZDQHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c1-15-3-2-9-27(15)21-8-10-26(14-21)20-6-4-19(5-7-20)25-22(28)16-11-17(23)13-18(24)12-16/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H,25,28).
What are the key properties of 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide?
3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide has a molecular weight of 418.37 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide is sourced from PubChem (CID 59401771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).