N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide

C13H18ClNO4 — CID 106244636

IUPACN-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C13H18ClNO4/c1-18-8-10(14)5-6-15-13(17)9-3-4-12(19-2)11(16)7-9/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyKQKMSKPMTDADOU-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.77
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide

N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide (PubChem CID 106244636) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
PubChem CID106244636
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC NameN-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(OC)c(O)c1
InChIInChI=1S/C13H18ClNO4/c1-18-8-10(14)5-6-15-13(17)9-3-4-12(19-2)11(16)7-9/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyKQKMSKPMTDADOU-UHFFFAOYSA-N
XLogP1.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
N-(5-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 114151462
4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
CID 114163209
N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(2-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 107157421
N-(4-aminopentyl)-3-hydroxy-4-methoxybenzamide
CID 106122205
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193
N-[2-(ethylamino)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79733239
4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
CID 106243738
3-hydroxy-4-methoxy-N-[2-(propylamino)ethyl]benzamide
CID 79733240

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide (CID 106244636) is N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide is COCC(Cl)CCNC(=O)c1ccc(OC)c(O)c1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide?
The InChIKey is KQKMSKPMTDADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-18-8-10(14)5-6-15-13(17)9-3-4-12(19-2)11(16)7-9/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide?
N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide has a molecular weight of 287.74 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 106244636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).