(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide

C32H48NO2+ — CID 123508541

IUPAC(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
SMILESC=[C+]c1c(C(=O)NCCOCC2CC2)ccc2/c1=C\CC(CCCC(CC)CCCC)C(C)C/C=2
InChIInChI=1S/C32H47NO2/c1-5-8-10-25(6-2)11-9-12-27-17-19-30-28(16-13-24(27)4)18-20-31(29(30)7-3)32(34)33-21-22-35-23-26-14-15-26/h16,18-20,24-27H,3,5-6,8-15,17,21-23H2,1-2,4H3/p+1/b28-16-,30-19+
InChIKeyCEQIPXXLCVQOCU-FAMFMDOYSA-O
MW478.74 g/mol
LogP6.17
Rot. Bonds15

About (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide

(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide (PubChem CID 123508541) has the molecular formula C32H48NO2+ and a molecular weight of 478.74 g/mol. Its IUPAC name is (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide.

Molecular Properties

Compound Name(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
PubChem CID123508541
Molecular FormulaC32H48NO2+
Molecular Weight478.74 g/mol
Exact Mass478.37
IUPAC Name(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
SMILESC=[C+]c1c(C(=O)NCCOCC2CC2)ccc2/c1=C\CC(CCCC(CC)CCCC)C(C)C/C=2
InChIInChI=1S/C32H47NO2/c1-5-8-10-25(6-2)11-9-12-27-17-19-30-28(16-13-24(27)4)18-20-31(29(30)7-3)32(34)33-21-22-35-23-26-14-15-26/h16,18-20,24-27H,3,5-6,8-15,17,21-23H2,1-2,4H3/p+1/b28-16-,30-19+
InChIKeyCEQIPXXLCVQOCU-FAMFMDOYSA-O
XLogP6.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747355
(3E)-N-[2-(2,2-difluoropropoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747655
(2E,4E,6E,8E)-N-[3-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]ethoxy]propyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89667687
2-(cycloheptylmethyl)-N-[2-(cyclopropylmethoxy)ethyl]-8-methyl-3H-isoquinoline-7-carboxamide
CID 123201210
N-(2-cyclobutyloxyethyl)-7-(3-cyclohexylpropyl)-1-methyl-6,7-dihydronaphthalene-2-carboxamide
CID 123324024
N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123404690
6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123907039
(2E,4E,6E,8E)-N-(2-methoxyethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 126707960
(2E,4E,6E,8E)-N-(2-ethoxyethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 126707961
(3R)-N-(1-methoxy-4-methylpentan-2-yl)-3,4,4-trimethyl-2-(4-methylpentyl)cyclohexa-1,5-diene-1-carboxamide
CID 175833151
(3E)-N-[2-(cyclopropylmethoxy)ethyl]-2-methyl-4-methylidene-3-[[methyl(2-propylpentyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747473
(3E,4E)-N-[2-(cyclopropylmethoxy)propyl]-2-methyl-4-(3-methylbutylidene)-3-propylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747487

Frequently Asked Questions

What is the IUPAC name of (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide?
The IUPAC name of (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide (CID 123508541) is (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide.
What is the SMILES notation for (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide?
The canonical SMILES for (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide is C=[C+]c1c(C(=O)NCCOCC2CC2)ccc2/c1=C\CC(CCCC(CC)CCCC)C(C)C/C=2.
What is the InChIKey of (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide?
The InChIKey is CEQIPXXLCVQOCU-FAMFMDOYSA-O. The full InChI is InChI=1S/C32H47NO2/c1-5-8-10-25(6-2)11-9-12-27-17-19-30-28(16-13-24(27)4)18-20-31(29(30)7-3)32(34)33-21-22-35-23-26-14-15-26/h16,18-20,24-27H,3,5-6,8-15,17,21-23H2,1-2,4H3/p+1/b28-16-,30-19+.
What are the key properties of (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide?
(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide has a molecular weight of 478.74 g/mol, XLogP of 6.17, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide is sourced from PubChem (CID 123508541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).