N-(3-heptoxyphenyl)-4-methylbenzamide

C21H27NO2 — CID 17138098

IUPACN-(3-heptoxyphenyl)-4-methylbenzamide
SMILESCCCCCCCOc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H27NO2/c1-3-4-5-6-7-15-24-20-10-8-9-19(16-20)22-21(23)18-13-11-17(2)12-14-18/h8-14,16H,3-7,15H2,1-2H3,(H,22,23)
InChIKeyZLFBFVKISMKURI-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.60
Rot. Bonds9

About N-(3-heptoxyphenyl)-4-methylbenzamide

N-(3-heptoxyphenyl)-4-methylbenzamide (PubChem CID 17138098) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-(3-heptoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-heptoxyphenyl)-4-methylbenzamide
PubChem CID17138098
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-(3-heptoxyphenyl)-4-methylbenzamide
SMILESCCCCCCCOc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H27NO2/c1-3-4-5-6-7-15-24-20-10-8-9-19(16-20)22-21(23)18-13-11-17(2)12-14-18/h8-14,16H,3-7,15H2,1-2H3,(H,22,23)
InChIKeyZLFBFVKISMKURI-UHFFFAOYSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
4-hydroxy-N-(3-pentoxyphenyl)benzamide
CID 54418426
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
N-(3-heptoxyphenyl)-4-propan-2-ylbenzamide
CID 17177482
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
N-(3-hexoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17094813
4-butan-2-yloxy-N-(3-heptoxyphenyl)benzamide
CID 17141359
N-(3-hexoxyphenyl)-4-(2-methylprop-2-enoxy)benzamide
CID 17123828
4-butan-2-yloxy-N-(3-hexoxyphenyl)benzamide
CID 17141337
N-[3-(2-methylpropoxy)phenyl]-4-pentoxybenzamide
CID 17079611

Frequently Asked Questions

What is the IUPAC name of N-(3-heptoxyphenyl)-4-methylbenzamide?
The IUPAC name of N-(3-heptoxyphenyl)-4-methylbenzamide (CID 17138098) is N-(3-heptoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for N-(3-heptoxyphenyl)-4-methylbenzamide?
The canonical SMILES for N-(3-heptoxyphenyl)-4-methylbenzamide is CCCCCCCOc1cccc(NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-(3-heptoxyphenyl)-4-methylbenzamide?
The InChIKey is ZLFBFVKISMKURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-4-5-6-7-15-24-20-10-8-9-19(16-20)22-21(23)18-13-11-17(2)12-14-18/h8-14,16H,3-7,15H2,1-2H3,(H,22,23).
What are the key properties of N-(3-heptoxyphenyl)-4-methylbenzamide?
N-(3-heptoxyphenyl)-4-methylbenzamide has a molecular weight of 325.45 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-heptoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 17138098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).