2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate

C23H34N2O2 — CID 145481633

IUPAC2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate
SMILESC=C(Cc1ccccc1)/N=C(\OCCOCCCC)C1=C(C)CCNCC1
InChIInChI=1S/C23H34N2O2/c1-4-5-15-26-16-17-27-23(22-12-14-24-13-11-19(22)2)25-20(3)18-21-9-7-6-8-10-21/h6-10,24H,3-5,11-18H2,1-2H3/b25-23-
InChIKeyWGIJPGMZSXFSOE-BZZOAKBMSA-N
MW370.54 g/mol
LogP4.67
Rot. Bonds10

About 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate

2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate (PubChem CID 145481633) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate.

Molecular Properties

Compound Name2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate
PubChem CID145481633
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate
SMILESC=C(Cc1ccccc1)/N=C(\OCCOCCCC)C1=C(C)CCNCC1
InChIInChI=1S/C23H34N2O2/c1-4-5-15-26-16-17-27-23(22-12-14-24-13-11-19(22)2)25-20(3)18-21-9-7-6-8-10-21/h6-10,24H,3-5,11-18H2,1-2H3/b25-23-
InChIKeyWGIJPGMZSXFSOE-BZZOAKBMSA-N
XLogP4.67
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate?
The IUPAC name of 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate (CID 145481633) is 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate.
What is the SMILES notation for 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate?
The canonical SMILES for 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate is C=C(Cc1ccccc1)/N=C(\OCCOCCCC)C1=C(C)CCNCC1.
What is the InChIKey of 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate?
The InChIKey is WGIJPGMZSXFSOE-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-4-5-15-26-16-17-27-23(22-12-14-24-13-11-19(22)2)25-20(3)18-21-9-7-6-8-10-21/h6-10,24H,3-5,11-18H2,1-2H3/b25-23-.
What are the key properties of 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate?
2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate has a molecular weight of 370.54 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 5-methyl-N-(3-phenylprop-1-en-2-yl)-2,3,6,7-tetrahydro-1H-azepine-4-carboximidate is sourced from PubChem (CID 145481633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).