N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide

C13H20ClNO2 — CID 114305466

IUPACN-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)NC(CCl)C(C)C)c1C
InChIInChI=1S/C13H20ClNO2/c1-7(2)11(6-14)15-13(16)12-8(3)9(4)17-10(12)5/h7,11H,6H2,1-5H3,(H,15,16)
InChIKeySDOYUBMFLULCNZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.20
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide

N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide (PubChem CID 114305466) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide
PubChem CID114305466
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)NC(CCl)C(C)C)c1C
InChIInChI=1S/C13H20ClNO2/c1-7(2)11(6-14)15-13(16)12-8(3)9(4)17-10(12)5/h7,11H,6H2,1-5H3,(H,15,16)
InChIKeySDOYUBMFLULCNZ-UHFFFAOYSA-N
XLogP3.20
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methylpentan-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 106356736
N-(5-chloropentan-2-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 114305810
N-(1-cyano-2-methylpropyl)-2,4,5-trimethylfuran-3-carboxamide
CID 65153523
N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
CID 114305446
4-amino-4-oxo-2-[(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 43357141
N-(1-aminopentan-3-yl)-2,4,5-trimethylfuran-3-carboxamide
CID 65151428
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
N-[4-[1-(ethylamino)ethyl]-1,3-thiazol-2-yl]-2,4,5-trimethylfuran-3-carboxamide
CID 65151630
2,4,5-trimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]furan-3-carboxamide
CID 46432738
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
CID 114305541
2,4,5-trimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 46599636
N-(2-amino-1-cyclohexylethyl)-2,4,5-trimethylfuran-3-carboxamide
CID 81485921

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide (CID 114305466) is N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide is Cc1oc(C)c(C(=O)NC(CCl)C(C)C)c1C.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide?
The InChIKey is SDOYUBMFLULCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-7(2)11(6-14)15-13(16)12-8(3)9(4)17-10(12)5/h7,11H,6H2,1-5H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide?
N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2,4,5-trimethylfuran-3-carboxamide is sourced from PubChem (CID 114305466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).