4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide

C14H14BrN3O2 — CID 60701981

IUPAC4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N(CCC#N)Cc1ccco1
InChIInChI=1S/C14H14BrN3O2/c1-17-9-11(15)8-13(17)14(19)18(6-3-5-16)10-12-4-2-7-20-12/h2,4,7-9H,3,6,10H2,1H3
InChIKeyLBMAIELNQFDDFP-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.94
Rot. Bonds5

About 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 60701981) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide
PubChem CID60701981
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N(CCC#N)Cc1ccco1
InChIInChI=1S/C14H14BrN3O2/c1-17-9-11(15)8-13(17)14(19)18(6-3-5-16)10-12-4-2-7-20-12/h2,4,7-9H,3,6,10H2,1H3
InChIKeyLBMAIELNQFDDFP-UHFFFAOYSA-N
XLogP2.94
TPSA62.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 103908367
3-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60654625
2,5-dibromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 114371715
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)furan-3-carboxamide
CID 106853587
2-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 63679913
4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63237164
4-(bromomethyl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 102851366
4-tert-butyl-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60519774
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)butanamide
CID 60520035
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
4-(chloromethyl)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60948719
2-(tert-butylamino)-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 78923666

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide (CID 60701981) is 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)N(CCC#N)Cc1ccco1.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is LBMAIELNQFDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-17-9-11(15)8-13(17)14(19)18(6-3-5-16)10-12-4-2-7-20-12/h2,4,7-9H,3,6,10H2,1H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 336.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60701981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).