N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C26H36N2O4 — CID 66726345

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCOC(NC(C)CC(=O)N(Cc1ccc2c(c1)OCCCO2)CC(C)C)c1ccccc1
InChIInChI=1S/C26H36N2O4/c1-19(2)17-28(18-21-11-12-23-24(16-21)32-14-8-13-31-23)25(29)15-20(3)27-26(30-4)22-9-6-5-7-10-22/h5-7,9-12,16,19-20,26-27H,8,13-15,17-18H2,1-4H3
InChIKeyYKPRSGKWYANPMO-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.55
Rot. Bonds10

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 66726345) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID66726345
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCOC(NC(C)CC(=O)N(Cc1ccc2c(c1)OCCCO2)CC(C)C)c1ccccc1
InChIInChI=1S/C26H36N2O4/c1-19(2)17-28(18-21-11-12-23-24(16-21)32-14-8-13-31-23)25(29)15-20(3)27-26(30-4)22-9-6-5-7-10-22/h5-7,9-12,16,19-20,26-27H,8,13-15,17-18H2,1-4H3
InChIKeyYKPRSGKWYANPMO-UHFFFAOYSA-N
XLogP4.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 58080497
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
CID 58080401
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-N-[(2-phenylphenyl)methyl]acetamide
CID 42796369
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 66726345) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide is COC(NC(C)CC(=O)N(Cc1ccc2c(c1)OCCCO2)CC(C)C)c1ccccc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is YKPRSGKWYANPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-19(2)17-28(18-21-11-12-23-24(16-21)32-14-8-13-31-23)25(29)15-20(3)27-26(30-4)22-9-6-5-7-10-22/h5-7,9-12,16,19-20,26-27H,8,13-15,17-18H2,1-4H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 440.58 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 66726345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).