N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline

C27H41NO — CID 135300225

IUPACN,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline
SMILESC/C=C1/C=C(/C=C/c2ccc(N(CCCC)CCCC)cc2OC)CC(C)(C)C1
InChIInChI=1S/C27H41NO/c1-7-10-16-28(17-11-8-2)25-15-14-24(26(19-25)29-6)13-12-23-18-22(9-3)20-27(4,5)21-23/h9,12-15,18-19H,7-8,10-11,16-17,20-21H2,1-6H3/b13-12+,22-9-
InChIKeyDUXIUKUHCZGPSO-ZCAVQPKMSA-N
MW395.63 g/mol
LogP7.81
Rot. Bonds10

About N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline

N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline (PubChem CID 135300225) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline
PubChem CID135300225
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC NameN,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline
SMILESC/C=C1/C=C(/C=C/c2ccc(N(CCCC)CCCC)cc2OC)CC(C)(C)C1
InChIInChI=1S/C27H41NO/c1-7-10-16-28(17-11-8-2)25-15-14-24(26(19-25)29-6)13-12-23-18-22(9-3)20-27(4,5)21-23/h9,12-15,18-19H,7-8,10-11,16-17,20-21H2,1-6H3/b13-12+,22-9-
InChIKeyDUXIUKUHCZGPSO-ZCAVQPKMSA-N
XLogP7.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline (CID 135300225) is N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline is C/C=C1/C=C(/C=C/c2ccc(N(CCCC)CCCC)cc2OC)CC(C)(C)C1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline?
The InChIKey is DUXIUKUHCZGPSO-ZCAVQPKMSA-N. The full InChI is InChI=1S/C27H41NO/c1-7-10-16-28(17-11-8-2)25-15-14-24(26(19-25)29-6)13-12-23-18-22(9-3)20-27(4,5)21-23/h9,12-15,18-19H,7-8,10-11,16-17,20-21H2,1-6H3/b13-12+,22-9-.
What are the key properties of N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline?
N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline has a molecular weight of 395.63 g/mol, XLogP of 7.81, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-3-methoxyaniline is sourced from PubChem (CID 135300225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).