(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine

C25H33NO2 — CID 142834136

IUPAC(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine
SMILESC#CCOC1=C(/C(C)=C/C=C(\C=C)OC)C=C(CN[C@H](C)/C(C)=C/C)CC=C1
InChIInChI=1S/C25H33NO2/c1-8-16-28-25-13-11-12-22(18-26-21(6)19(4)9-2)17-24(25)20(5)14-15-23(10-3)27-7/h1,9-11,13-15,17,21,26H,3,12,16,18H2,2,4-7H3/b19-9+,20-14+,23-15+/t21-/m1/s1
InChIKeyNLAWEFJJCOSROF-CAGADYATSA-N
MW379.54 g/mol
LogP5.38
Rot. Bonds10

About (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine

(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine (PubChem CID 142834136) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine.

Molecular Properties

Compound Name(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine
PubChem CID142834136
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine
SMILESC#CCOC1=C(/C(C)=C/C=C(\C=C)OC)C=C(CN[C@H](C)/C(C)=C/C)CC=C1
InChIInChI=1S/C25H33NO2/c1-8-16-28-25-13-11-12-22(18-26-21(6)19(4)9-2)17-24(25)20(5)14-15-23(10-3)27-7/h1,9-11,13-15,17,21,26H,3,12,16,18H2,2,4-7H3/b19-9+,20-14+,23-15+/t21-/m1/s1
InChIKeyNLAWEFJJCOSROF-CAGADYATSA-N
XLogP5.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine?
The IUPAC name of (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine (CID 142834136) is (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine.
What is the SMILES notation for (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine?
The canonical SMILES for (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine is C#CCOC1=C(/C(C)=C/C=C(\C=C)OC)C=C(CN[C@H](C)/C(C)=C/C)CC=C1.
What is the InChIKey of (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine?
The InChIKey is NLAWEFJJCOSROF-CAGADYATSA-N. The full InChI is InChI=1S/C25H33NO2/c1-8-16-28-25-13-11-12-22(18-26-21(6)19(4)9-2)17-24(25)20(5)14-15-23(10-3)27-7/h1,9-11,13-15,17,21,26H,3,12,16,18H2,2,4-7H3/b19-9+,20-14+,23-15+/t21-/m1/s1.
What are the key properties of (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine?
(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine has a molecular weight of 379.54 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine is sourced from PubChem (CID 142834136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).