5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide

C18H20BrN3O3 — CID 55708979

IUPAC5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
SMILESCN1CCN(C(=O)c2ccc(CNC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C18H20BrN3O3/c1-21-8-10-22(11-9-21)18(24)14-4-2-13(3-5-14)12-20-17(23)15-6-7-16(19)25-15/h2-7H,8-12H2,1H3,(H,20,23)
InChIKeyMNXKYAXUBKBJPN-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.36
Rot. Bonds4

About 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide

5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 55708979) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
PubChem CID55708979
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
SMILESCN1CCN(C(=O)c2ccc(CNC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C18H20BrN3O3/c1-21-8-10-22(11-9-21)18(24)14-4-2-13(3-5-14)12-20-17(23)15-6-7-16(19)25-15/h2-7H,8-12H2,1H3,(H,20,23)
InChIKeyMNXKYAXUBKBJPN-UHFFFAOYSA-N
XLogP2.36
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55959743
5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 9204983
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 39891817
N-[4-(azepane-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
CID 17199012
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55709018
N-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-5-bromofuran-2-carboxamide
CID 53043824
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2-(oxolan-2-yl)acetamide
CID 47036071
2-(3-methoxy-4-methylphenyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 55709108
1-benzyl-5-chloro-3-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55714392
5-bromo-N-[(4-ethylsulfanylphenyl)methyl]furan-2-carboxamide
CID 110794530
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110814815

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide (CID 55708979) is 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide is CN1CCN(C(=O)c2ccc(CNC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is MNXKYAXUBKBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-21-8-10-22(11-9-21)18(24)14-4-2-13(3-5-14)12-20-17(23)15-6-7-16(19)25-15/h2-7H,8-12H2,1H3,(H,20,23).
What are the key properties of 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide?
5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 55708979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).