3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine

C28H37NO — CID 123414268

IUPAC3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine
SMILESC=C(CC1C(=CC)CC(C2C=C(C)C=CC2)C=C1OCCCN)C1=CC2CC2C=C1
InChIInChI=1S/C28H37NO/c1-4-21-15-26(23-8-5-7-19(2)13-23)18-28(30-12-6-11-29)27(21)14-20(3)22-9-10-24-17-25(24)16-22/h4-5,7,9-10,13,16,18,23-27H,3,6,8,11-12,14-15,17,29H2,1-2H3
InChIKeyJPNUBHKYDOVPIR-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.42
Rot. Bonds8

About 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine

3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine (PubChem CID 123414268) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine
PubChem CID123414268
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine
SMILESC=C(CC1C(=CC)CC(C2C=C(C)C=CC2)C=C1OCCCN)C1=CC2CC2C=C1
InChIInChI=1S/C28H37NO/c1-4-21-15-26(23-8-5-7-19(2)13-23)18-28(30-12-6-11-29)27(21)14-20(3)22-9-10-24-17-25(24)16-22/h4-5,7,9-10,13,16,18,23-27H,3,6,8,11-12,14-15,17,29H2,1-2H3
InChIKeyJPNUBHKYDOVPIR-UHFFFAOYSA-N
XLogP6.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine with MolForge

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Related Compounds

(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine
CID 163975824

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine?
The IUPAC name of 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine (CID 123414268) is 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine?
The canonical SMILES for 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine is C=C(CC1C(=CC)CC(C2C=C(C)C=CC2)C=C1OCCCN)C1=CC2CC2C=C1.
What is the InChIKey of 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine?
The InChIKey is JPNUBHKYDOVPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c1-4-21-15-26(23-8-5-7-19(2)13-23)18-28(30-12-6-11-29)27(21)14-20(3)22-9-10-24-17-25(24)16-22/h4-5,7,9-10,13,16,18,23-27H,3,6,8,11-12,14-15,17,29H2,1-2H3.
What are the key properties of 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine?
3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine has a molecular weight of 403.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine is sourced from PubChem (CID 123414268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).