N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide

C20H27NO4 — CID 134878707

IUPACN-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide
SMILESCCCCC1(NC(=O)c2ccccc2)C=CC(OC)(OC)C(OC)=C1
InChIInChI=1S/C20H27NO4/c1-5-6-12-19(21-18(22)16-10-8-7-9-11-16)13-14-20(24-3,25-4)17(15-19)23-2/h7-11,13-15H,5-6,12H2,1-4H3,(H,21,22)
InChIKeyCKDUYZLXLRBUTB-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.43
Rot. Bonds8

About N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide

N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide (PubChem CID 134878707) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide.

Molecular Properties

Compound NameN-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide
PubChem CID134878707
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC NameN-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide
SMILESCCCCC1(NC(=O)c2ccccc2)C=CC(OC)(OC)C(OC)=C1
InChIInChI=1S/C20H27NO4/c1-5-6-12-19(21-18(22)16-10-8-7-9-11-16)13-14-20(24-3,25-4)17(15-19)23-2/h7-11,13-15H,5-6,12H2,1-4H3,(H,21,22)
InChIKeyCKDUYZLXLRBUTB-UHFFFAOYSA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide?
The IUPAC name of N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide (CID 134878707) is N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide.
What is the SMILES notation for N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide?
The canonical SMILES for N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide is CCCCC1(NC(=O)c2ccccc2)C=CC(OC)(OC)C(OC)=C1.
What is the InChIKey of N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide?
The InChIKey is CKDUYZLXLRBUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-6-12-19(21-18(22)16-10-8-7-9-11-16)13-14-20(24-3,25-4)17(15-19)23-2/h7-11,13-15H,5-6,12H2,1-4H3,(H,21,22).
What are the key properties of N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide?
N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide has a molecular weight of 345.44 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-3,4,4-trimethoxycyclohexa-2,5-dien-1-yl)benzamide is sourced from PubChem (CID 134878707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).