N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide

C12H16ClNO4 — CID 107729074

IUPACN-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCCl)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16ClNO4/c1-18-7-6-14(5-4-13)12(17)9-2-3-10(15)11(16)8-9/h2-3,8,15-16H,4-7H2,1H3
InChIKeyMTFPFYSKIVZCSN-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.43
Rot. Bonds6

About N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide

N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide (PubChem CID 107729074) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
PubChem CID107729074
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC NameN-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCCl)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16ClNO4/c1-18-7-6-14(5-4-13)12(17)9-2-3-10(15)11(16)8-9/h2-3,8,15-16H,4-7H2,1H3
InChIKeyMTFPFYSKIVZCSN-UHFFFAOYSA-N
XLogP1.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103957103
N-(3-amino-3-sulfanylidenepropyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide
CID 107728389
4-chloro-N-(2-chloroethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 107994173
4-amino-3-hydroxy-N,N-bis(2-methoxyethyl)benzamide
CID 107074165
N-(2-chloroethyl)-N-(2-methoxyethyl)-2-methylpyridine-4-carboxamide
CID 106754271
N-(2-chloroethyl)-5-fluoro-2-hydroxy-N-(2-methoxyethyl)benzamide
CID 113468216
3-hydroxy-4-methoxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 79672066
4-(chloromethyl)-N,N-bis(2-methoxyethyl)benzamide
CID 43168099
4-amino-N-ethyl-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 107074866
3-bromo-4-chloro-N,N-bis(2-methoxyethyl)benzamide
CID 103841549
N-(3-aminopropyl)-3-hydroxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 79725938
3,4-dichloro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115772784

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide (CID 107729074) is N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide is COCCN(CCCl)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
The InChIKey is MTFPFYSKIVZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-18-7-6-14(5-4-13)12(17)9-2-3-10(15)11(16)8-9/h2-3,8,15-16H,4-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide?
N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide has a molecular weight of 273.72 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,4-dihydroxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 107729074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).