N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide

C11H15Cl3N2O3 — CID 31725764

IUPACN-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
SMILESCOCCCN[C@@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N2O3/c1-18-6-3-5-15-10(11(12,13)14)16-9(17)8-4-2-7-19-8/h2,4,7,10,15H,3,5-6H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyFEBHSNQKQGTCBC-JTQLQIEISA-N
MW329.61 g/mol
LogP2.33
Rot. Bonds7

About N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide

N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide (PubChem CID 31725764) has the molecular formula C11H15Cl3N2O3 and a molecular weight of 329.61 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
PubChem CID31725764
Molecular FormulaC11H15Cl3N2O3
Molecular Weight329.61 g/mol
Exact Mass328.01
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
SMILESCOCCCN[C@@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N2O3/c1-18-6-3-5-15-10(11(12,13)14)16-9(17)8-4-2-7-19-8/h2,4,7,10,15H,3,5-6H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyFEBHSNQKQGTCBC-JTQLQIEISA-N
XLogP2.33
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2872694
4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 3103413
4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2131109
4-methoxy-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 7024523
N-(2,2,2-trichloro-1-methoxyethyl)furan-2-carboxamide
CID 3090290
N-(4-methoxybutyl)furan-2-carboxamide
CID 60769533
N-[(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]furan-2-carboxamide
CID 723261
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 113218177
N-[2,2,2-trichloro-1-(4-fluoroanilino)ethyl]furan-2-carboxamide
CID 2887246
N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]furan-2-carboxamide
CID 3104209
N-[2,2,2-trichloro-1-(1,3-thiazol-2-ylamino)ethyl]furan-2-carboxamide
CID 3509432
N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]furan-2-carboxamide
CID 1106755

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide (CID 31725764) is N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide is COCCCN[C@@H](NC(=O)c1ccco1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide?
The InChIKey is FEBHSNQKQGTCBC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15Cl3N2O3/c1-18-6-3-5-15-10(11(12,13)14)16-9(17)8-4-2-7-19-8/h2,4,7,10,15H,3,5-6H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide?
N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide has a molecular weight of 329.61 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 31725764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).