N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

C29H43NO2 — CID 123404690

IUPACN-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCc1c(C(=O)NCCOC2CCC2)ccc2c1=CC(CCCC1CCCCC1)C(C)CC=2
InChIInChI=1S/C29H43NO2/c1-21-14-15-24-16-17-27(29(31)30-18-19-32-26-12-7-13-26)22(2)28(24)20-25(21)11-6-10-23-8-4-3-5-9-23/h15-17,20-21,23,25-26H,3-14,18-19H2,1-2H3,(H,30,31)
InChIKeyVOFISHCRZATGHI-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.26
Rot. Bonds9

About N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide

N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (PubChem CID 123404690) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
PubChem CID123404690
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC NameN-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
SMILESCc1c(C(=O)NCCOC2CCC2)ccc2c1=CC(CCCC1CCCCC1)C(C)CC=2
InChIInChI=1S/C29H43NO2/c1-21-14-15-24-16-17-27(29(31)30-18-19-32-26-12-7-13-26)22(2)28(24)20-25(21)11-6-10-23-8-4-3-5-9-23/h15-17,20-21,23,25-26H,3-14,18-19H2,1-2H3,(H,30,31)
InChIKeyVOFISHCRZATGHI-UHFFFAOYSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclobutyloxyethyl)-7-(3-cyclohexylpropyl)-1-methyl-6,7-dihydronaphthalene-2-carboxamide
CID 123324024
(4aE,10E)-N-[2-(cyclopropylmethoxy)ethyl]-4-ethenyl-7-(4-ethyloctyl)-8-methyl-6,7,8,9-tetrahydrobenzo[8]annulene-3-carboxamide
CID 123508541
6-(2-cycloheptylethyl)-N-[2-(cyclopropylmethoxy)ethyl]-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide
CID 123907039
(3E)-N-(2-cyclobutyloxyethyl)-2-ethyl-4-methylidene-3-[2-[methyl(2-methylbutyl)amino]ethylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747389
(3E)-N-(2-ethoxyethyl)-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747505

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The IUPAC name of N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide (CID 123404690) is N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide.
What is the SMILES notation for N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The canonical SMILES for N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is Cc1c(C(=O)NCCOC2CCC2)ccc2c1=CC(CCCC1CCCCC1)C(C)CC=2.
What is the InChIKey of N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
The InChIKey is VOFISHCRZATGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2/c1-21-14-15-24-16-17-27(29(31)30-18-19-32-26-12-7-13-26)22(2)28(24)20-25(21)11-6-10-23-8-4-3-5-9-23/h15-17,20-21,23,25-26H,3-14,18-19H2,1-2H3,(H,30,31).
What are the key properties of N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide?
N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide has a molecular weight of 437.67 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutyloxyethyl)-6-(3-cyclohexylpropyl)-4,7-dimethyl-7,8-dihydro-6H-benzo[7]annulene-3-carboxamide is sourced from PubChem (CID 123404690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).