3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide

C21H27NO3 — CID 17074307

IUPAC3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccccc2OCC(C)C)c1
InChIInChI=1S/C21H27NO3/c1-4-5-13-24-18-10-8-9-17(14-18)21(23)22-19-11-6-7-12-20(19)25-15-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,23)
InChIKeyNBRRFXXGYPEBFW-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.15
Rot. Bonds9

About 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide

3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide (PubChem CID 17074307) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
PubChem CID17074307
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccccc2OCC(C)C)c1
InChIInChI=1S/C21H27NO3/c1-4-5-13-24-18-10-8-9-17(14-18)21(23)22-19-11-6-7-12-20(19)25-15-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,23)
InChIKeyNBRRFXXGYPEBFW-UHFFFAOYSA-N
XLogP5.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142483
3-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17140377
4-ethoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074278
N-[2-(difluoromethoxy)phenyl]-3-propoxybenzamide
CID 2067465
N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
2-[(3-butoxybenzoyl)amino]-N-methylbenzamide
CID 17354046
2-[(3-butoxybenzoyl)amino]-N-ethylbenzamide
CID 4956581
N-[2-[(2S)-butan-2-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 959928
N-[2-(2-methylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 14405584
2-[[3-(2-methylpropoxy)benzoyl]amino]-N-propylbenzamide
CID 17140344
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N-[3-(2-methylpropoxy)phenyl]-4-pentoxybenzamide
CID 17079611

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide?
The IUPAC name of 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide (CID 17074307) is 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide?
The canonical SMILES for 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide is CCCCOc1cccc(C(=O)Nc2ccccc2OCC(C)C)c1.
What is the InChIKey of 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide?
The InChIKey is NBRRFXXGYPEBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-5-13-24-18-10-8-9-17(14-18)21(23)22-19-11-6-7-12-20(19)25-15-16(2)3/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,23).
What are the key properties of 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide?
3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide has a molecular weight of 341.45 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide is sourced from PubChem (CID 17074307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).