4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide

C21H27NO3 — CID 9302117

IUPAC4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO3/c1-4-5-13-25-19-12-11-18(14-20(19)24-3)21(23)22-15-16(2)17-9-7-6-8-10-17/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyJNGASYCTBROPCF-MRXNPFEDSA-N
MW341.45 g/mol
LogP4.41
Rot. Bonds9

About 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide

4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide (PubChem CID 9302117) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide
PubChem CID9302117
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C21H27NO3/c1-4-5-13-25-19-12-11-18(14-20(19)24-3)21(23)22-15-16(2)17-9-7-6-8-10-17/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyJNGASYCTBROPCF-MRXNPFEDSA-N
XLogP4.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.41
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

4-butoxy-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 78800293
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
N-(2-amino-2-phenylethyl)-4-butoxy-3-ethoxybenzamide
CID 119528578
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
N-(2-amino-2-phenylethyl)-4-butoxy-3-ethoxybenzamide;hydrochloride
CID 119528577
4-ethoxy-3-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 100550465
4-butoxy-3-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 55328426
N-[2-(dimethylamino)-2-phenylethyl]-4-ethoxy-3-methoxybenzamide
CID 51166343
N-(2-amino-2-oxoethyl)-4-butoxy-3-methoxybenzamide
CID 9295314
N-(2-acetamidoethyl)-4-butoxy-3-methoxybenzamide
CID 4880220
3-chloro-4,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 9301624
4-butoxy-N-[furan-2-yl(phenyl)methyl]-3-methoxybenzamide
CID 134029325

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide?
The IUPAC name of 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide (CID 9302117) is 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide.
What is the SMILES notation for 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide?
The canonical SMILES for 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide is CCCCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide?
The InChIKey is JNGASYCTBROPCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-5-13-25-19-12-11-18(14-20(19)24-3)21(23)22-15-16(2)17-9-7-6-8-10-17/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,23)/t16-/m1/s1.
What are the key properties of 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide?
4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide has a molecular weight of 341.45 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide is sourced from PubChem (CID 9302117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).