4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one

C15H25NO — CID 155072264

IUPAC4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one
SMILESCCC1CC=C(C)C=C[C@H]1NC(C)CC(C)=O
InChIInChI=1S/C15H25NO/c1-5-14-8-6-11(2)7-9-15(14)16-12(3)10-13(4)17/h6-7,9,12,14-16H,5,8,10H2,1-4H3/t12?,14?,15-/m1/s1
InChIKeyHRQFVWADYCCRBH-PESDSKBTSA-N
MW235.37 g/mol
LogP3.24
Rot. Bonds5

About 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one

4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one (PubChem CID 155072264) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one.

Molecular Properties

Compound Name4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one
PubChem CID155072264
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one
SMILESCCC1CC=C(C)C=C[C@H]1NC(C)CC(C)=O
InChIInChI=1S/C15H25NO/c1-5-14-8-6-11(2)7-9-15(14)16-12(3)10-13(4)17/h6-7,9,12,14-16H,5,8,10H2,1-4H3/t12?,14?,15-/m1/s1
InChIKeyHRQFVWADYCCRBH-PESDSKBTSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one?
The IUPAC name of 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one (CID 155072264) is 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one.
What is the SMILES notation for 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one?
The canonical SMILES for 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one is CCC1CC=C(C)C=C[C@H]1NC(C)CC(C)=O.
What is the InChIKey of 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one?
The InChIKey is HRQFVWADYCCRBH-PESDSKBTSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-14-8-6-11(2)7-9-15(14)16-12(3)10-13(4)17/h6-7,9,12,14-16H,5,8,10H2,1-4H3/t12?,14?,15-/m1/s1.
What are the key properties of 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one?
4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one has a molecular weight of 235.37 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-7-ethyl-4-methylcyclohepta-2,4-dien-1-yl]amino]pentan-2-one is sourced from PubChem (CID 155072264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).