N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide

C15H17BrN2O — CID 31741324

IUPACN-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide
SMILESCCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H17BrN2O/c1-2-8-18(11-12-6-4-3-5-7-12)15(19)14-9-13(16)10-17-14/h3-7,9-10,17H,2,8,11H2,1H3
InChIKeyITJZUMSEROSFBQ-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.83
Rot. Bonds5

About N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide

N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide (PubChem CID 31741324) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide
PubChem CID31741324
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide
SMILESCCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H17BrN2O/c1-2-8-18(11-12-6-4-3-5-7-12)15(19)14-9-13(16)10-17-14/h3-7,9-10,17H,2,8,11H2,1H3
InChIKeyITJZUMSEROSFBQ-UHFFFAOYSA-N
XLogP3.83
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide (CID 31741324) is N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide is CCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide?
The InChIKey is ITJZUMSEROSFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-2-8-18(11-12-6-4-3-5-7-12)15(19)14-9-13(16)10-17-14/h3-7,9-10,17H,2,8,11H2,1H3.
What are the key properties of N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide?
N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide has a molecular weight of 321.22 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-propyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 31741324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).