N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C26H34N2O5 — CID 57432266

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2O)CCO1
InChIInChI=1S/C26H34N2O5/c1-19(2)15-28(16-20-8-9-23-24(14-20)32-12-5-11-31-23)26(30)25-18-27(10-13-33-25)17-21-6-3-4-7-22(21)29/h3-4,6-9,14,19,25,29H,5,10-13,15-18H2,1-2H3
InChIKeyOFUONBDVKPDXPO-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.44
Rot. Bonds7

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 57432266) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID57432266
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2O)CCO1
InChIInChI=1S/C26H34N2O5/c1-19(2)15-28(16-20-8-9-23-24(14-20)32-12-5-11-31-23)26(30)25-18-27(10-13-33-25)17-21-6-3-4-7-22(21)29/h3-4,6-9,14,19,25,29H,5,10-13,15-18H2,1-2H3
InChIKeyOFUONBDVKPDXPO-UHFFFAOYSA-N
XLogP3.44
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432163
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432220
4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432258
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432260
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432170
(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432219
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 57432179
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)morpholine-2-carboxamide
CID 57432164
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432188
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432145

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 57432266) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2O)CCO1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is OFUONBDVKPDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-19(2)15-28(16-20-8-9-23-24(14-20)32-12-5-11-31-23)26(30)25-18-27(10-13-33-25)17-21-6-3-4-7-22(21)29/h3-4,6-9,14,19,25,29H,5,10-13,15-18H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 57432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).