N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide

C11H15ClN2O3 — CID 166429368

IUPACN-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCNC(=O)CCl)c(C)o1
InChIInChI=1S/C11H15ClN2O3/c1-7-5-9(8(2)17-7)11(16)14-4-3-13-10(15)6-12/h5H,3-4,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyCLMXNAXQGGLLOP-UHFFFAOYSA-N
MW258.70 g/mol
LogP0.98
Rot. Bonds5

About N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide

N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 166429368) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID166429368
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC NameN-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCCNC(=O)CCl)c(C)o1
InChIInChI=1S/C11H15ClN2O3/c1-7-5-9(8(2)17-7)11(16)14-4-3-13-10(15)6-12/h5H,3-4,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyCLMXNAXQGGLLOP-UHFFFAOYSA-N
XLogP0.98
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-2,5-dimethylfuran-3-carboxamide
CID 17165083
N-[2-[2-[(4-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 55917649
2,5-dimethyl-N-(3-methylbutyl)furan-3-carboxamide
CID 35523982
2-[(2,5-dimethylfuran-3-carbonyl)amino]ethyl-dimethylazanium
CID 7346584
N-[2-(furan-2-carbonylamino)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 30797202
N-(3-hydroxy-4,4-dimethylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 71689766
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 121133032
N-(4-amino-4-sulfanylidenebutyl)-2,5-dimethylfuran-3-carboxamide
CID 62667359
2,5-dimethyl-N-prop-2-enylfuran-3-carboxamide
CID 60653753
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]furan-3-carboxamide
CID 33429076
5-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682762
N-(5-hydroxy-4-methylpentyl)-2,5-dimethylfuran-3-carboxamide
CID 103861683

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide (CID 166429368) is N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)NCCNC(=O)CCl)c(C)o1.
What is the InChIKey of N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is CLMXNAXQGGLLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-7-5-9(8(2)17-7)11(16)14-4-3-13-10(15)6-12/h5H,3-4,6H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide?
N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 258.70 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloroacetyl)amino]ethyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 166429368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).