2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide

C15H18BrIN2O — CID 103994708

IUPAC2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide
SMILESO=C(NCC1CCN(C2CC2)C1)c1cc(I)ccc1Br
InChIInChI=1S/C15H18BrIN2O/c16-14-4-1-11(17)7-13(14)15(20)18-8-10-5-6-19(9-10)12-2-3-12/h1,4,7,10,12H,2-3,5-6,8-9H2,(H,18,20)
InChIKeyBURYYMFSTKMHBS-UHFFFAOYSA-N
MW449.13 g/mol
LogP3.27
Rot. Bonds4

About 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide

2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide (PubChem CID 103994708) has the molecular formula C15H18BrIN2O and a molecular weight of 449.13 g/mol. Its IUPAC name is 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide
PubChem CID103994708
Molecular FormulaC15H18BrIN2O
Molecular Weight449.13 g/mol
Exact Mass447.96
IUPAC Name2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide
SMILESO=C(NCC1CCN(C2CC2)C1)c1cc(I)ccc1Br
InChIInChI=1S/C15H18BrIN2O/c16-14-4-1-11(17)7-13(14)15(20)18-8-10-5-6-19(9-10)12-2-3-12/h1,4,7,10,12H,2-3,5-6,8-9H2,(H,18,20)
InChIKeyBURYYMFSTKMHBS-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 93422584
N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-carboxamide
CID 95303166
2-chloro-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 99832914
2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide
CID 113255193
2,5-dibromo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 114371851
2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-methoxybenzamide
CID 61118366
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodothiophene-3-carboxamide
CID 78950614
4-amino-2-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]benzamide;dihydrochloride
CID 119854816
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
2-[(1-cyclopropylpyrrolidin-3-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615089
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-ethylsulfinylbenzamide
CID 146085428
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 78870756

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide?
The IUPAC name of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide (CID 103994708) is 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide is O=C(NCC1CCN(C2CC2)C1)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide?
The InChIKey is BURYYMFSTKMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrIN2O/c16-14-4-1-11(17)7-13(14)15(20)18-8-10-5-6-19(9-10)12-2-3-12/h1,4,7,10,12H,2-3,5-6,8-9H2,(H,18,20).
What are the key properties of 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide?
2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide has a molecular weight of 449.13 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-iodobenzamide is sourced from PubChem (CID 103994708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).