4-[4-(6-methylheptoxy)phenyl]benzamide

C21H27NO2 — CID 58276365

IUPAC4-[4-(6-methylheptoxy)phenyl]benzamide
SMILESCC(C)CCCCCOc1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-16(2)6-4-3-5-15-24-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(22)23/h7-14,16H,3-6,15H2,1-2H3,(H2,22,23)
InChIKeyLCVVFAPAGOMHHI-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.05
Rot. Bonds9

About 4-[4-(6-methylheptoxy)phenyl]benzamide

4-[4-(6-methylheptoxy)phenyl]benzamide (PubChem CID 58276365) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-[4-(6-methylheptoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-(6-methylheptoxy)phenyl]benzamide
PubChem CID58276365
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-[4-(6-methylheptoxy)phenyl]benzamide
SMILESCC(C)CCCCCOc1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-16(2)6-4-3-5-15-24-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(22)23/h7-14,16H,3-6,15H2,1-2H3,(H2,22,23)
InChIKeyLCVVFAPAGOMHHI-UHFFFAOYSA-N
XLogP5.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.05
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

ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
4-(4-propoxyphenyl)benzamide
CID 23771495
4-(4-methylpentoxy)benzoic acid
CID 22645282
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
4-[3-[[(2S)-5-methylhexan-2-yl]amino]-3-oxopropoxy]benzamide
CID 95972620
4-(4-ethoxyphenyl)benzamide
CID 163572533
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
CID 44531498
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
N-(3-hydroxypropyl)-4-(16-methylheptadecoxy)benzamide
CID 139715444
3-[[4-(16-methylheptadecoxy)benzoyl]amino]propanoic acid
CID 139715406
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methylheptoxy)phenyl]benzamide?
The IUPAC name of 4-[4-(6-methylheptoxy)phenyl]benzamide (CID 58276365) is 4-[4-(6-methylheptoxy)phenyl]benzamide.
What is the SMILES notation for 4-[4-(6-methylheptoxy)phenyl]benzamide?
The canonical SMILES for 4-[4-(6-methylheptoxy)phenyl]benzamide is CC(C)CCCCCOc1ccc(-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[4-(6-methylheptoxy)phenyl]benzamide?
The InChIKey is LCVVFAPAGOMHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16(2)6-4-3-5-15-24-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(22)23/h7-14,16H,3-6,15H2,1-2H3,(H2,22,23).
What are the key properties of 4-[4-(6-methylheptoxy)phenyl]benzamide?
4-[4-(6-methylheptoxy)phenyl]benzamide has a molecular weight of 325.45 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methylheptoxy)phenyl]benzamide is sourced from PubChem (CID 58276365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).