N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide

C21H33NO2 — CID 123702659

IUPACN-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCCC1=CCC(C(C)CCCNC(=O)C2=CC(C)=CCC2O)CC1
InChIInChI=1S/C21H33NO2/c1-4-17-8-10-18(11-9-17)16(3)6-5-13-22-21(24)19-14-15(2)7-12-20(19)23/h7-8,14,16,18,20,23H,4-6,9-13H2,1-3H3,(H,22,24)
InChIKeyBGZLGZHFOZPTJV-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.29
Rot. Bonds7

About N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide

N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 123702659) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID123702659
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC NameN-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCCC1=CCC(C(C)CCCNC(=O)C2=CC(C)=CCC2O)CC1
InChIInChI=1S/C21H33NO2/c1-4-17-8-10-18(11-9-17)16(3)6-5-13-22-21(24)19-14-15(2)7-12-20(19)23/h7-8,14,16,18,20,23H,4-6,9-13H2,1-3H3,(H,22,24)
InChIKeyBGZLGZHFOZPTJV-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide (CID 123702659) is N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide is CCC1=CCC(C(C)CCCNC(=O)C2=CC(C)=CCC2O)CC1.
What is the InChIKey of N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is BGZLGZHFOZPTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-4-17-8-10-18(11-9-17)16(3)6-5-13-22-21(24)19-14-15(2)7-12-20(19)23/h7-8,14,16,18,20,23H,4-6,9-13H2,1-3H3,(H,22,24).
What are the key properties of N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide?
N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 331.50 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylcyclohex-3-en-1-yl)pentyl]-6-hydroxy-3-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 123702659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).