N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide

C23H31NO2 — CID 11348773

IUPACN-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)OC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H31NO2/c1-6-22(25)24(17-20-12-8-7-9-13-20)26-19(3)14-15-21-18(2)11-10-16-23(21,4)5/h6-9,12-15,19H,1,10-11,16-17H2,2-5H3/b15-14+
InChIKeyDPOVIBAQPSLMGT-CCEZHUSRSA-N
MW353.51 g/mol
LogP5.60
Rot. Bonds7

About N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide

N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide (PubChem CID 11348773) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide
PubChem CID11348773
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC NameN-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)OC(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H31NO2/c1-6-22(25)24(17-20-12-8-7-9-13-20)26-19(3)14-15-21-18(2)11-10-16-23(21,4)5/h6-9,12-15,19H,1,10-11,16-17H2,2-5H3/b15-14+
InChIKeyDPOVIBAQPSLMGT-CCEZHUSRSA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide?
The IUPAC name of N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide (CID 11348773) is N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide.
What is the SMILES notation for N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide?
The canonical SMILES for N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide is C=CC(=O)N(Cc1ccccc1)OC(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide?
The InChIKey is DPOVIBAQPSLMGT-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H31NO2/c1-6-22(25)24(17-20-12-8-7-9-13-20)26-19(3)14-15-21-18(2)11-10-16-23(21,4)5/h6-9,12-15,19H,1,10-11,16-17H2,2-5H3/b15-14+.
What are the key properties of N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide?
N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide has a molecular weight of 353.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl]oxyprop-2-enamide is sourced from PubChem (CID 11348773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).