ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide

C24H33NO6 — CID 143307631

IUPACethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCC.COCCOCCOC1=CC=CCC(C(=O)N(C=O)Cc2ccc(OC)cc2)=C1
InChIInChI=1S/C22H27NO6.C2H6/c1-26-11-12-28-13-14-29-21-6-4-3-5-19(15-21)22(25)23(17-24)16-18-7-9-20(27-2)10-8-18;1-2/h3-4,6-10,15,17H,5,11-14,16H2,1-2H3;1-2H3
InChIKeyQTRXHWSUXLKIOR-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.66
Rot. Bonds12

About ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide

ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 143307631) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Nameethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID143307631
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Nameethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCC.COCCOCCOC1=CC=CCC(C(=O)N(C=O)Cc2ccc(OC)cc2)=C1
InChIInChI=1S/C22H27NO6.C2H6/c1-26-11-12-28-13-14-29-21-6-4-3-5-19(15-21)22(25)23(17-24)16-18-7-9-20(27-2)10-8-18;1-2/h3-4,6-10,15,17H,5,11-14,16H2,1-2H3;1-2H3
InChIKeyQTRXHWSUXLKIOR-UHFFFAOYSA-N
XLogP3.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-formyl-N-(2-methoxyethyl)-5-(4-methoxyphenyl)pentanamide
CID 143097102
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
N-formyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]pentanamide
CID 166118272
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylcarbamic acid
CID 170306694
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
1-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylmethanamine
CID 166879761
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methylfuran-3-carboxamide
CID 78811219
N-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-2-methylpropanamide
CID 133213570
N-ethyl-2-methoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 51086801
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592

Frequently Asked Questions

What is the IUPAC name of ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide (CID 143307631) is ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide is CC.COCCOCCOC1=CC=CCC(C(=O)N(C=O)Cc2ccc(OC)cc2)=C1.
What is the InChIKey of ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is QTRXHWSUXLKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6.C2H6/c1-26-11-12-28-13-14-29-21-6-4-3-5-19(15-21)22(25)23(17-24)16-18-7-9-20(27-2)10-8-18;1-2/h3-4,6-10,15,17H,5,11-14,16H2,1-2H3;1-2H3.
What are the key properties of ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide?
ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-formyl-3-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methoxyphenyl)methyl]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 143307631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).