ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate

C20H35NO3 — CID 142014262

IUPACethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCC.CCCN(CC)CCCOC1=CC=CC(C)C=C1C(=O)OC
InChIInChI=1S/C18H29NO3.C2H6/c1-5-11-19(6-2)12-8-13-22-17-10-7-9-15(3)14-16(17)18(20)21-4;1-2/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3;1-2H3
InChIKeyBNMOZLTXXXNPHS-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.34
Rot. Bonds9

About ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate

ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 142014262) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate
PubChem CID142014262
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nameethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCC.CCCN(CC)CCCOC1=CC=CC(C)C=C1C(=O)OC
InChIInChI=1S/C18H29NO3.C2H6/c1-5-11-19(6-2)12-8-13-22-17-10-7-9-15(3)14-16(17)18(20)21-4;1-2/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3;1-2H3
InChIKeyBNMOZLTXXXNPHS-UHFFFAOYSA-N
XLogP4.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate (CID 142014262) is ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate is CC.CCCN(CC)CCCOC1=CC=CC(C)C=C1C(=O)OC.
What is the InChIKey of ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is BNMOZLTXXXNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.C2H6/c1-5-11-19(6-2)12-8-13-22-17-10-7-9-15(3)14-16(17)18(20)21-4;1-2/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate?
ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 337.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-[3-[ethyl(propyl)amino]propoxy]-3-methylcyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 142014262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).