4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide

C17H20ClN3O4 — CID 119108321

IUPAC4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H20ClN3O4/c1-20(2)17(22)4-3-9-19-11-13-6-8-16(25-13)14-7-5-12(21(23)24)10-15(14)18/h5-8,10,19H,3-4,9,11H2,1-2H3
InChIKeyBVMFXOOZKWGTEM-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.47
Rot. Bonds8

About 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide

4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide (PubChem CID 119108321) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
PubChem CID119108321
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C17H20ClN3O4/c1-20(2)17(22)4-3-9-19-11-13-6-8-16(25-13)14-7-5-12(21(23)24)10-15(14)18/h5-8,10,19H,3-4,9,11H2,1-2H3
InChIKeyBVMFXOOZKWGTEM-UHFFFAOYSA-N
XLogP3.47
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
CID 119107890
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-ethoxyethanamine
CID 119108100
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
CID 119108081
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 119107685
4-[(5-chlorofuran-2-yl)methylamino]-N,N-dimethylbutanamide;hydrochloride
CID 115595769
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125395
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 119107862
2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 122044068
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-morpholin-4-ylpropan-1-amine
CID 119107901
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447
1-[5-(2-chloro-4-nitrophenyl)furan-2-yl]propan-2-amine
CID 63085115

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide (CID 119108321) is 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide is CN(C)C(=O)CCCNCc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide?
The InChIKey is BVMFXOOZKWGTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-20(2)17(22)4-3-9-19-11-13-6-8-16(25-13)14-7-5-12(21(23)24)10-15(14)18/h5-8,10,19H,3-4,9,11H2,1-2H3.
What are the key properties of 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide?
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide has a molecular weight of 365.82 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 119108321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).