3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide

C18H19BrN2O2 — CID 1334525

IUPAC3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1Br
InChIInChI=1S/C18H19BrN2O2/c1-23-17-9-4-13(12-16(17)19)18(22)20-14-5-7-15(8-6-14)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)
InChIKeyCEQPCSTVCIGADD-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.31
Rot. Bonds4

About 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide

3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 1334525) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID1334525
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1Br
InChIInChI=1S/C18H19BrN2O2/c1-23-17-9-4-13(12-16(17)19)18(22)20-14-5-7-15(8-6-14)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)
InChIKeyCEQPCSTVCIGADD-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.31
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-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 1334525) is 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide is COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is CEQPCSTVCIGADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-23-17-9-4-13(12-16(17)19)18(22)20-14-5-7-15(8-6-14)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22).
What are the key properties of 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide?
3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 375.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 1334525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).