3-(4-pentoxyanilino)cyclohex-2-en-1-one

C17H23NO2 — CID 3252186

IUPAC3-(4-pentoxyanilino)cyclohex-2-en-1-one
SMILESCCCCCOc1ccc(NC2=CC(=O)CCC2)cc1
InChIInChI=1S/C17H23NO2/c1-2-3-4-12-20-17-10-8-14(9-11-17)18-15-6-5-7-16(19)13-15/h8-11,13,18H,2-7,12H2,1H3
InChIKeyOPBZJWNLHDMROY-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.30
Rot. Bonds7

About 3-(4-pentoxyanilino)cyclohex-2-en-1-one

3-(4-pentoxyanilino)cyclohex-2-en-1-one (PubChem CID 3252186) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(4-pentoxyanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-pentoxyanilino)cyclohex-2-en-1-one
PubChem CID3252186
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-(4-pentoxyanilino)cyclohex-2-en-1-one
SMILESCCCCCOc1ccc(NC2=CC(=O)CCC2)cc1
InChIInChI=1S/C17H23NO2/c1-2-3-4-12-20-17-10-8-14(9-11-17)18-15-6-5-7-16(19)13-15/h8-11,13,18H,2-7,12H2,1H3
InChIKeyOPBZJWNLHDMROY-UHFFFAOYSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 19796048
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CID 18314717
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CID 174780996
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxy-N-methylaniline
CID 54803445
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
5,8-dihydroxy-2-(4-octoxyanilino)naphthalene-1,4-dione
CID 54217766
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-pentoxy-4-(sulfinoamino)benzene
CID 69101346
2-(4-pentoxyanilino)acetic acid
CID 15310380
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentoxyanilino)cyclohex-2-en-1-one?
The IUPAC name of 3-(4-pentoxyanilino)cyclohex-2-en-1-one (CID 3252186) is 3-(4-pentoxyanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-pentoxyanilino)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4-pentoxyanilino)cyclohex-2-en-1-one is CCCCCOc1ccc(NC2=CC(=O)CCC2)cc1.
What is the InChIKey of 3-(4-pentoxyanilino)cyclohex-2-en-1-one?
The InChIKey is OPBZJWNLHDMROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-3-4-12-20-17-10-8-14(9-11-17)18-15-6-5-7-16(19)13-15/h8-11,13,18H,2-7,12H2,1H3.
What are the key properties of 3-(4-pentoxyanilino)cyclohex-2-en-1-one?
3-(4-pentoxyanilino)cyclohex-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentoxyanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 3252186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).