1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile

C22H36N2O — CID 57021134

IUPAC1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile
SMILESCCCCCCCCCCC(CC(=O)N1CC1C#N)C1=CCCCC1
InChIInChI=1S/C22H36N2O/c1-2-3-4-5-6-7-8-10-15-20(19-13-11-9-12-14-19)16-22(25)24-18-21(24)17-23/h13,20-21H,2-12,14-16,18H2,1H3
InChIKeyHDOBZHUVMPHCIW-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.76
Rot. Bonds12

About 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile

1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile (PubChem CID 57021134) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile
PubChem CID57021134
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile
SMILESCCCCCCCCCCC(CC(=O)N1CC1C#N)C1=CCCCC1
InChIInChI=1S/C22H36N2O/c1-2-3-4-5-6-7-8-10-15-20(19-13-11-9-12-14-19)16-22(25)24-18-21(24)17-23/h13,20-21H,2-12,14-16,18H2,1H3
InChIKeyHDOBZHUVMPHCIW-UHFFFAOYSA-N
XLogP5.76
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029966
(1R)-1-cyano-2-(cyclohexen-1-yl)-N-methyl-N-propan-2-ylcycloprop-2-ene-1-carboxamide
CID 71243271
1-[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]aziridine-2-carbonitrile
CID 88770975
(11Z,14Z)-N-(Decan-5-yl)-N-(3-(dimethylamino)propyl)-2-((9Z,12Z)-octadeca-9,12-dien-1-yl)icosa-11,14-dienamide
CID 122666811
N-(3-(Dimethylamino)propyl)-2-ethyl-N-((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl)heptanamide
CID 124164749
N-(3-(Dimethylamino)propyl)-N-((6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl)-2-hexyldecanamide
CID 124164750
N-[3-(dimethylamino)propyl]-N-[(3Z,22Z)-hexacosa-3,22,25-trien-13-yl]-2-hexyldecanamide
CID 142339862
N,N-diethyl-5-(2-ethylcyclohex-2-en-1-yl)pentanamide;ethane
CID 143559760
(11Z,14Z)-N-decan-5-yl-N-[3-(dimethylamino)propyl]-2-[(Z)-octadec-9-enyl]icosa-11,14-dienamide
CID 146497363
N-[3-(dimethylamino)propyl]-2-ethyl-N-[(6Z,9Z,28Z,31Z)-octatriaconta-6,9,28,31-tetraen-19-yl]heptanamide
CID 146614054
12-(6-bicyclo[3.1.0]hex-1-enyl)-N,N-bis[3-(dimethylamino)propyl]dodecanamide
CID 147273450
N-[3-(dimethylamino)propyl]-N-[(6Z,28Z)-9,32-dimethylheptatriaconta-6,28-dien-19-yl]-2-ethylheptanamide
CID 154992715

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile?
The IUPAC name of 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile (CID 57021134) is 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile.
What is the SMILES notation for 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile?
The canonical SMILES for 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile is CCCCCCCCCCC(CC(=O)N1CC1C#N)C1=CCCCC1.
What is the InChIKey of 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile?
The InChIKey is HDOBZHUVMPHCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O/c1-2-3-4-5-6-7-8-10-15-20(19-13-11-9-12-14-19)16-22(25)24-18-21(24)17-23/h13,20-21H,2-12,14-16,18H2,1H3.
What are the key properties of 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile?
1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile has a molecular weight of 344.54 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexen-1-yl)tridecanoyl]aziridine-2-carbonitrile is sourced from PubChem (CID 57021134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).