1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one

C18H27NO — CID 176961762

IUPAC1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one
SMILESC=C(NC(CC1=CCCC=C1)C(=O)C1CCC1)C(C)C
InChIInChI=1S/C18H27NO/c1-13(2)14(3)19-17(18(20)16-10-7-11-16)12-15-8-5-4-6-9-15/h5,8-9,13,16-17,19H,3-4,6-7,10-12H2,1-2H3
InChIKeyFPGSLIHMEQZKSC-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.15
Rot. Bonds7

About 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one

1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one (PubChem CID 176961762) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one
PubChem CID176961762
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one
SMILESC=C(NC(CC1=CCCC=C1)C(=O)C1CCC1)C(C)C
InChIInChI=1S/C18H27NO/c1-13(2)14(3)19-17(18(20)16-10-7-11-16)12-15-8-5-4-6-9-15/h5,8-9,13,16-17,19H,3-4,6-7,10-12H2,1-2H3
InChIKeyFPGSLIHMEQZKSC-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one?
The IUPAC name of 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one (CID 176961762) is 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one.
What is the SMILES notation for 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one?
The canonical SMILES for 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one is C=C(NC(CC1=CCCC=C1)C(=O)C1CCC1)C(C)C.
What is the InChIKey of 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one?
The InChIKey is FPGSLIHMEQZKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13(2)14(3)19-17(18(20)16-10-7-11-16)12-15-8-5-4-6-9-15/h5,8-9,13,16-17,19H,3-4,6-7,10-12H2,1-2H3.
What are the key properties of 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one?
1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-cyclohexa-1,5-dien-1-yl-2-(3-methylbut-1-en-2-ylamino)propan-1-one is sourced from PubChem (CID 176961762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).