1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one

C18H29NO2 — CID 167241590

IUPAC1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one
SMILESCCNC1CC(OC2=CC(C)CC(CC(=O)C(C)C)=C2)C1
InChIInChI=1S/C18H29NO2/c1-5-19-15-10-17(11-15)21-16-7-13(4)6-14(8-16)9-18(20)12(2)3/h7-8,12-13,15,17,19H,5-6,9-11H2,1-4H3
InChIKeyAZSNFTOZEZPOGX-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.61
Rot. Bonds7

About 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one

1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one (PubChem CID 167241590) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one
PubChem CID167241590
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one
SMILESCCNC1CC(OC2=CC(C)CC(CC(=O)C(C)C)=C2)C1
InChIInChI=1S/C18H29NO2/c1-5-19-15-10-17(11-15)21-16-7-13(4)6-14(8-16)9-18(20)12(2)3/h7-8,12-13,15,17,19H,5-6,9-11H2,1-4H3
InChIKeyAZSNFTOZEZPOGX-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one (CID 167241590) is 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one is CCNC1CC(OC2=CC(C)CC(CC(=O)C(C)C)=C2)C1.
What is the InChIKey of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one?
The InChIKey is AZSNFTOZEZPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-19-15-10-17(11-15)21-16-7-13(4)6-14(8-16)9-18(20)12(2)3/h7-8,12-13,15,17,19H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one?
1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one has a molecular weight of 291.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-methylcyclohexa-1,3-dien-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 167241590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).