4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide

C19H24BrN3O3 — CID 112838026

IUPAC4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Br)o2)cc1
InChIInChI=1S/C19H24BrN3O3/c1-3-4-11-21-18(24)15-7-5-14(6-8-15)12-22-19(25)23(2)13-16-9-10-17(20)26-16/h5-10H,3-4,11-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyZZUXYGNBFCCBHR-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.91
Rot. Bonds8

About 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide

4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide (PubChem CID 112838026) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide
PubChem CID112838026
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Name4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Br)o2)cc1
InChIInChI=1S/C19H24BrN3O3/c1-3-4-11-21-18(24)15-7-5-14(6-8-15)12-22-19(25)23(2)13-16-9-10-17(20)26-16/h5-10H,3-4,11-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyZZUXYGNBFCCBHR-UHFFFAOYSA-N
XLogP3.91
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
CID 86998900
N-butyl-4-[[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 112838032
5-bromo-N-[4-[[4-(butylcarbamoyl)phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 112841943
N-[[4-(butylcarbamoyl)phenyl]methyl]-5-chlorofuran-2-carboxamide
CID 86986285
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
3,5-dibromo-N-[(5-bromofuran-2-yl)methyl]-N-methylbenzamide
CID 107980321
1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
CID 86999467
(2S)-N-[[4-(butylcarbamoyl)phenyl]methyl]-2-methylthiolane-2-carboxamide
CID 97228546
4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide
CID 78872433
N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 109381520
N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
4-[(2-methylhydrazinyl)methyl]-N-pentylbenzamide
CID 54400286

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide?
The IUPAC name of 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide (CID 112838026) is 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide.
What is the SMILES notation for 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide?
The canonical SMILES for 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Br)o2)cc1.
What is the InChIKey of 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide?
The InChIKey is ZZUXYGNBFCCBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-3-4-11-21-18(24)15-7-5-14(6-8-15)12-22-19(25)23(2)13-16-9-10-17(20)26-16/h5-10H,3-4,11-13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide?
4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide has a molecular weight of 422.32 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide is sourced from PubChem (CID 112838026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).