4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide

C22H27NO5 — CID 7117731

IUPAC4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)N[C@@H](C)[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C22H27NO5/c1-4-5-12-26-18-11-10-16(13-20(18)25-3)22(24)23-15(2)21-14-27-17-8-6-7-9-19(17)28-21/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,23,24)/t15-,21+/m0/s1
InChIKeyIWOYIVRYVLATFW-YCRPNKLZSA-N
MW385.46 g/mol
LogP3.83
Rot. Bonds8

About 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide

4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide (PubChem CID 7117731) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
PubChem CID7117731
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)N[C@@H](C)[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C22H27NO5/c1-4-5-12-26-18-11-10-16(13-20(18)25-3)22(24)23-15(2)21-14-27-17-8-6-7-9-19(17)28-21/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,23,24)/t15-,21+/m0/s1
InChIKeyIWOYIVRYVLATFW-YCRPNKLZSA-N
XLogP3.83
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide
CID 7117730
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxy-4-propoxybenzamide
CID 7431196
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxy-4-propoxybenzamide
CID 3135712
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120176
N-[(1R)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
CID 1120179
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 1114583
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 1212099
4-butoxy-N-(1-hydroxypropan-2-yl)-3-methoxybenzamide
CID 78856853
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
4-butoxy-3-methoxy-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46655429
4-butoxy-N-[furan-2-yl(phenyl)methyl]-3-methoxybenzamide
CID 134029325

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide (CID 7117731) is 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide is CCCCOc1ccc(C(=O)N[C@@H](C)[C@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide?
The InChIKey is IWOYIVRYVLATFW-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-5-12-26-18-11-10-16(13-20(18)25-3)22(24)23-15(2)21-14-27-17-8-6-7-9-19(17)28-21/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,23,24)/t15-,21+/m0/s1.
What are the key properties of 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide?
4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide has a molecular weight of 385.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 7117731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).