N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide

C18H31NO — CID 22563197

IUPACN-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide
SMILESCCNC(=O)C1(C(C)C)C=C(C(C)C)CC(C(C)C)=C1
InChIInChI=1S/C18H31NO/c1-8-19-17(20)18(14(6)7)10-15(12(2)3)9-16(11-18)13(4)5/h10-14H,8-9H2,1-7H3,(H,19,20)
InChIKeyRCLJJCIVNVXCKR-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.33
Rot. Bonds5

About N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide

N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide (PubChem CID 22563197) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide
PubChem CID22563197
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide
SMILESCCNC(=O)C1(C(C)C)C=C(C(C)C)CC(C(C)C)=C1
InChIInChI=1S/C18H31NO/c1-8-19-17(20)18(14(6)7)10-15(12(2)3)9-16(11-18)13(4)5/h10-14H,8-9H2,1-7H3,(H,19,20)
InChIKeyRCLJJCIVNVXCKR-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide?
The IUPAC name of N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide (CID 22563197) is N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide.
What is the SMILES notation for N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide?
The canonical SMILES for N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide is CCNC(=O)C1(C(C)C)C=C(C(C)C)CC(C(C)C)=C1.
What is the InChIKey of N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide?
The InChIKey is RCLJJCIVNVXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-8-19-17(20)18(14(6)7)10-15(12(2)3)9-16(11-18)13(4)5/h10-14H,8-9H2,1-7H3,(H,19,20).
What are the key properties of N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide?
N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide has a molecular weight of 277.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,3,5-tri(propan-2-yl)cyclohexa-2,5-diene-1-carboxamide is sourced from PubChem (CID 22563197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).