5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide

C19H23BrN3O3+ — CID 9142749

IUPAC5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C19H22BrN3O3/c20-17-8-7-16(26-17)19(25)22-12-18(24)21-11-14-5-1-2-6-15(14)13-23-9-3-4-10-23/h1-2,5-8H,3-4,9-13H2,(H,21,24)(H,22,25)/p+1
InChIKeyRLYAGHJZMYHIEE-UHFFFAOYSA-O
MW421.32 g/mol
LogP1.27
Rot. Bonds7

About 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide

5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide (PubChem CID 9142749) has the molecular formula C19H23BrN3O3+ and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide
PubChem CID9142749
Molecular FormulaC19H23BrN3O3+
Molecular Weight421.32 g/mol
Exact Mass420.09
IUPAC Name5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1C[NH+]1CCCC1
InChIInChI=1S/C19H22BrN3O3/c20-17-8-7-16(26-17)19(25)22-12-18(24)21-11-14-5-1-2-6-15(14)13-23-9-3-4-10-23/h1-2,5-8H,3-4,9-13H2,(H,21,24)(H,22,25)/p+1
InChIKeyRLYAGHJZMYHIEE-UHFFFAOYSA-O
XLogP1.27
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide with MolForge

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Related Compounds

2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
4-chloro-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]pyridine-2-carboxamide
CID 9143516
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
5-bromo-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 27839121
2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968862
5-bromo-N-[[2-(phenylmethoxymethyl)phenyl]methyl]furan-2-carboxamide
CID 46465244
2-chloro-N-[2-oxo-2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 8545264
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143075
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
tert-butyl N-[2-[[2-[(5-bromofuran-2-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917964

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide (CID 9142749) is 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide is O=C(CNC(=O)c1ccc(Br)o1)NCc1ccccc1C[NH+]1CCCC1.
What is the InChIKey of 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide?
The InChIKey is RLYAGHJZMYHIEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22BrN3O3/c20-17-8-7-16(26-17)19(25)22-12-18(24)21-11-14-5-1-2-6-15(14)13-23-9-3-4-10-23/h1-2,5-8H,3-4,9-13H2,(H,21,24)(H,22,25)/p+1.
What are the key properties of 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide?
5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-oxo-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 9142749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).