(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine

C22H37NO — CID 146248083

IUPAC(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
SMILESC=C/C(=C\C)[C@]1(CCNC/C(=C/C)C(=C)C)CCOC(C)(CC)C1
InChIInChI=1S/C22H37NO/c1-8-19(18(5)6)16-23-14-12-22(20(9-2)10-3)13-15-24-21(7,11-4)17-22/h8-10,23H,2,5,11-17H2,1,3-4,6-7H3/b19-8-,20-10+/t21?,22-/m1/s1
InChIKeyBGJOOWFLWNYCFR-ATOXZQMXSA-N
MW331.54 g/mol
LogP5.59
Rot. Bonds9

About (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine

(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine (PubChem CID 146248083) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
PubChem CID146248083
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine
SMILESC=C/C(=C\C)[C@]1(CCNC/C(=C/C)C(=C)C)CCOC(C)(CC)C1
InChIInChI=1S/C22H37NO/c1-8-19(18(5)6)16-23-14-12-22(20(9-2)10-3)13-15-24-21(7,11-4)17-22/h8-10,23H,2,5,11-17H2,1,3-4,6-7H3/b19-8-,20-10+/t21?,22-/m1/s1
InChIKeyBGJOOWFLWNYCFR-ATOXZQMXSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine with MolForge

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Related Compounds

(Z,2E)-2-ethylidene-N-[2-[(9R)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxaspiro[4.5]decan-9-yl]ethyl]pent-3-en-1-amine
CID 132132420
(Z,2E)-2-ethylidene-N-[2-[(9R)-9-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6-oxaspiro[4.5]decan-9-yl]ethyl]pent-3-en-1-amine
CID 132263099
2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine
CID 143436144
4-[(3S)-3-methyl-4-(2,3,3-trimethylbutan-2-yloxy)butyl]-1,2,3,6-tetrahydropyridine
CID 144988971
(2E)-N-[2-[(4R)-2-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-2-methyloxan-4-yl]ethyl]-2-ethylidene-4-methylpent-3-en-1-amine
CID 146248084
(2E)-N-[2-[(4R)-4-buta-1,3-dien-2-yl-2-ethyl-2-methyloxan-4-yl]ethyl]-2,4-dimethylpenta-2,4-dien-1-amine
CID 146248100
(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine
CID 166686017
N-[[6-(3,3-dimethylbutan-2-yl)cyclohexa-1,3-dien-1-yl]methyl]-2-(9-methyl-6-oxaspiro[4.5]decan-9-yl)ethanamine;tungsten(2+)
CID 168121052
(4Z,6Z)-4-ethenyl-N-ethyl-6-[2-(oxan-4-yl)ethyl]octa-4,6-dien-1-amine
CID 143792151
N-[[6-(3,3-dimethylbutan-2-yl)cyclohexa-1,3-dien-1-yl]methyl]-2-(9-methyl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 168121053

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
The IUPAC name of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine (CID 146248083) is (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
The canonical SMILES for (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine is C=C/C(=C\C)[C@]1(CCNC/C(=C/C)C(=C)C)CCOC(C)(CC)C1.
What is the InChIKey of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
The InChIKey is BGJOOWFLWNYCFR-ATOXZQMXSA-N. The full InChI is InChI=1S/C22H37NO/c1-8-19(18(5)6)16-23-14-12-22(20(9-2)10-3)13-15-24-21(7,11-4)17-22/h8-10,23H,2,5,11-17H2,1,3-4,6-7H3/b19-8-,20-10+/t21?,22-/m1/s1.
What are the key properties of (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine?
(E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine has a molecular weight of 331.54 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-penta-1,3-dien-3-yl]oxan-4-yl]ethyl]-2-prop-1-en-2-ylbut-2-en-1-amine is sourced from PubChem (CID 146248083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).