4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide

C21H34N2O5 — CID 71566778

IUPAC4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide
SMILESCCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC
InChIInChI=1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)
InChIKeyJQUVQWMHZSYCRQ-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.72
Rot. Bonds10

About 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide

4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 71566778) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID71566778
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide
SMILESCCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC
InChIInChI=1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24)
InChIKeyJQUVQWMHZSYCRQ-UHFFFAOYSA-N
XLogP2.72
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide (CID 71566778) is 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide is CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC.
What is the InChIKey of 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is JQUVQWMHZSYCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-6-7-10-28-19-17(25-4)13-16(14-18(19)26-5)20(24)22-15-21(23(2)3)8-11-27-12-9-21/h13-14H,6-12,15H2,1-5H3,(H,22,24).
What are the key properties of 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide?
4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 394.51 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-(dimethylamino)oxan-4-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 71566778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).