3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide

C23H30N2O3 — CID 58080497

IUPAC3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)CC(N)c1ccccc1
InChIInChI=1S/C23H30N2O3/c1-17(2)15-25(23(26)14-20(24)19-7-4-3-5-8-19)16-18-9-10-21-22(13-18)28-12-6-11-27-21/h3-5,7-10,13,17,20H,6,11-12,14-16,24H2,1-2H3
InChIKeyHFIRDMSUIREPSZ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.92
Rot. Bonds7

About 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 58080497) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID58080497
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)CC(N)c1ccccc1
InChIInChI=1S/C23H30N2O3/c1-17(2)15-25(23(26)14-20(24)19-7-4-3-5-8-19)16-18-9-10-21-22(13-18)28-12-6-11-27-21/h3-5,7-10,13,17,20H,6,11-12,14-16,24H2,1-2H3
InChIKeyHFIRDMSUIREPSZ-UHFFFAOYSA-N
XLogP3.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 66726345
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
CID 58080401
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-3-phenylpropanamide;hydrochloride
CID 119951448
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 70876263
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide (CID 58080497) is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)CC(N)c1ccccc1.
What is the InChIKey of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is HFIRDMSUIREPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-17(2)15-25(23(26)14-20(24)19-7-4-3-5-8-19)16-18-9-10-21-22(13-18)28-12-6-11-27-21/h3-5,7-10,13,17,20H,6,11-12,14-16,24H2,1-2H3.
What are the key properties of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide?
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 382.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 58080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).