5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide

C21H18BrN3O5 — CID 55786874

IUPAC5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide
SMILESCc1cccc(OCC(=O)NNC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)c1
InChIInChI=1S/C21H18BrN3O5/c1-13-4-2-7-16(10-13)29-12-19(26)24-25-20(27)14-5-3-6-15(11-14)23-21(28)17-8-9-18(22)30-17/h2-11H,12H2,1H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyGIEKFMKMSAUBLB-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.44
Rot. Bonds6

About 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide

5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 55786874) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide
PubChem CID55786874
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide
SMILESCc1cccc(OCC(=O)NNC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)c1
InChIInChI=1S/C21H18BrN3O5/c1-13-4-2-7-16(10-13)29-12-19(26)24-25-20(27)14-5-3-6-15(11-14)23-21(28)17-8-9-18(22)30-17/h2-11H,12H2,1H3,(H,23,28)(H,24,26)(H,25,27)
InChIKeyGIEKFMKMSAUBLB-UHFFFAOYSA-N
XLogP3.44
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
5-bromo-N-[4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1047401
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
5-bromo-N-[3-[(pyridine-3-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 55787295
3-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164547
N'-[2-(3-methylphenoxy)acetyl]-3-(2-phenoxyethoxy)benzohydrazide
CID 4955104
5-bromo-N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55770830
5-bromo-N-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55790317
4-benzoyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 7601018
5-bromo-N-[3-[(5-bromofuran-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 3460668
N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-3-[(3-methylphenyl)methoxy]benzamide
CID 38735897
5-bromo-N-[3-(2-methylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 9323689

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide (CID 55786874) is 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide is Cc1cccc(OCC(=O)NNC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)c1.
What is the InChIKey of 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is GIEKFMKMSAUBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-13-4-2-7-16(10-13)29-12-19(26)24-25-20(27)14-5-3-6-15(11-14)23-21(28)17-8-9-18(22)30-17/h2-11H,12H2,1H3,(H,23,28)(H,24,26)(H,25,27).
What are the key properties of 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 472.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55786874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).