N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide

C16H23NO2 — CID 174583558

IUPACN-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide
SMILESC=C[C@]1(N(C(=O)CC)C(=O)C(C)(C)C)C=CC=CC1
InChIInChI=1S/C16H23NO2/c1-6-13(18)17(14(19)15(3,4)5)16(7-2)11-9-8-10-12-16/h7-11H,2,6,12H2,1,3-5H3/t16-/m0/s1
InChIKeyWIPRZRYQQWALOU-INIZCTEOSA-N
MW261.36 g/mol
LogP3.24
Rot. Bonds3

About N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide

N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide (PubChem CID 174583558) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide
PubChem CID174583558
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide
SMILESC=C[C@]1(N(C(=O)CC)C(=O)C(C)(C)C)C=CC=CC1
InChIInChI=1S/C16H23NO2/c1-6-13(18)17(14(19)15(3,4)5)16(7-2)11-9-8-10-12-16/h7-11H,2,6,12H2,1,3-5H3/t16-/m0/s1
InChIKeyWIPRZRYQQWALOU-INIZCTEOSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-hydroxycyclohexa-2,4-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
CID 18921248
2-[[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]amino]-2-fluoropentanamide;hydrochloride
CID 174643511
N-[(1R)-1-ethenylcyclohexa-2,4-dien-1-yl]acetamide
CID 174428566
1-ethenylcyclohexa-2,4-dien-1-ol
CID 66814582
propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate
CID 175162086
2-(1-ethenylcyclohexa-2,4-dien-1-yl)ethanol
CID 151533761
(1S)-1-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexa-2,4-diene-1-carbaldehyde
CID 97049623
diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676679
(1-ethenylcyclohexa-2,4-dien-1-yl)methyl-trimethylazanium
CID 158984229
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide?
The IUPAC name of N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide (CID 174583558) is N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide.
What is the SMILES notation for N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide?
The canonical SMILES for N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide is C=C[C@]1(N(C(=O)CC)C(=O)C(C)(C)C)C=CC=CC1.
What is the InChIKey of N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide?
The InChIKey is WIPRZRYQQWALOU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-6-13(18)17(14(19)15(3,4)5)16(7-2)11-9-8-10-12-16/h7-11H,2,6,12H2,1,3-5H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide?
N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide has a molecular weight of 261.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]-2,2-dimethyl-N-propanoylpropanamide is sourced from PubChem (CID 174583558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).