(3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one

C18H33NO — CID 163319715

IUPAC(3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one
SMILESCC[C@@H]1CCCNC(=O)[C@H](CC)CC/C=C(/C)CCC1
InChIInChI=1S/C18H33NO/c1-4-16-11-6-9-15(3)10-7-13-17(5-2)18(20)19-14-8-12-16/h10,16-17H,4-9,11-14H2,1-3H3,(H,19,20)/b15-10-/t16-,17+/m0/s1
InChIKeyXYXJYQWZXWFXKI-IYLRHEGRSA-N
MW279.47 g/mol
LogP4.85
Rot. Bonds2

About (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one

(3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one (PubChem CID 163319715) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one.

Molecular Properties

Compound Name(3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one
PubChem CID163319715
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one
SMILESCC[C@@H]1CCCNC(=O)[C@H](CC)CC/C=C(/C)CCC1
InChIInChI=1S/C18H33NO/c1-4-16-11-6-9-15(3)10-7-13-17(5-2)18(20)19-14-8-12-16/h10,16-17H,4-9,11-14H2,1-3H3,(H,19,20)/b15-10-/t16-,17+/m0/s1
InChIKeyXYXJYQWZXWFXKI-IYLRHEGRSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methylarachidonoyl-(2'-fluoroethyl)amide
CID 5283437
(+/-)-2,16,16-Trimethyl-5,8,11,14-all-cis-docosatetraenoyl-2'-fluoroethyamine
CID 5283438
N-(3-methyl-butyl)arachidonoylamide
CID 5283399
N-propyl-16,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
CID 5283428
N-(17-methyl-5Z,8Z,11Z,14Z-docosatetraenoyl)-ethanolamine
CID 5283465
N-propyl alpha-methyl arachidonoyl amine
CID 5283416
N-propyl alpha,alpha-dimethylarachidonoyl amine
CID 5283417
N-isopropyl alpha-methylarachidonoyl amine
CID 5283418
(+/-)-2,16,16-Trimethyl-5,8,11,14-all-cis-tricosatetraenoyl-2'-fluoroethylamine
CID 5283439
(+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
CID 5283440
(+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
CID 5283441
(+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
CID 5283442

Frequently Asked Questions

What is the IUPAC name of (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?
The IUPAC name of (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one (CID 163319715) is (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one.
What is the SMILES notation for (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?
The canonical SMILES for (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one is CC[C@@H]1CCCNC(=O)[C@H](CC)CC/C=C(/C)CCC1.
What is the InChIKey of (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?
The InChIKey is XYXJYQWZXWFXKI-IYLRHEGRSA-N. The full InChI is InChI=1S/C18H33NO/c1-4-16-11-6-9-15(3)10-7-13-17(5-2)18(20)19-14-8-12-16/h10,16-17H,4-9,11-14H2,1-3H3,(H,19,20)/b15-10-/t16-,17+/m0/s1.
What are the key properties of (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?
(3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one has a molecular weight of 279.47 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6Z,11S)-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one is sourced from PubChem (CID 163319715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).