N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide

C21H31NO2 — CID 139469922

IUPACN-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide
SMILESC=C(C)C(=O)C(C)CCCC1=CC=C(CN(C)C(=O)C(=C)C)CC1
InChIInChI=1S/C21H31NO2/c1-15(2)20(23)17(5)8-7-9-18-10-12-19(13-11-18)14-22(6)21(24)16(3)4/h10,12,17H,1,3,7-9,11,13-14H2,2,4-6H3
InChIKeyZRXZYBVTPDWBMB-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.62
Rot. Bonds9

About N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide

N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide (PubChem CID 139469922) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide
PubChem CID139469922
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC NameN-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide
SMILESC=C(C)C(=O)C(C)CCCC1=CC=C(CN(C)C(=O)C(=C)C)CC1
InChIInChI=1S/C21H31NO2/c1-15(2)20(23)17(5)8-7-9-18-10-12-19(13-11-18)14-22(6)21(24)16(3)4/h10,12,17H,1,3,7-9,11,13-14H2,2,4-6H3
InChIKeyZRXZYBVTPDWBMB-UHFFFAOYSA-N
XLogP4.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide?
The IUPAC name of N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide (CID 139469922) is N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide.
What is the SMILES notation for N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide?
The canonical SMILES for N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide is C=C(C)C(=O)C(C)CCCC1=CC=C(CN(C)C(=O)C(=C)C)CC1.
What is the InChIKey of N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide?
The InChIKey is ZRXZYBVTPDWBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-15(2)20(23)17(5)8-7-9-18-10-12-19(13-11-18)14-22(6)21(24)16(3)4/h10,12,17H,1,3,7-9,11,13-14H2,2,4-6H3.
What are the key properties of N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide?
N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide has a molecular weight of 329.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,6-dimethyl-5-oxohept-6-enyl)cyclohexa-1,3-dien-1-yl]methyl]-N,2-dimethylprop-2-enamide is sourced from PubChem (CID 139469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).