3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide

C13H18N2O3 — CID 62324572

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
SMILESCNC(=O)CCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3/c1-14-13(16)5-6-15-10-3-4-11-12(9-10)18-8-2-7-17-11/h3-4,9,15H,2,5-8H2,1H3,(H,14,16)
InChIKeyMJEYDIKRHATPOW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.40
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide (PubChem CID 62324572) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
PubChem CID62324572
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
SMILESCNC(=O)CCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H18N2O3/c1-14-13(16)5-6-15-10-3-4-11-12(9-10)18-8-2-7-17-11/h3-4,9,15H,2,5-8H2,1H3,(H,14,16)
InChIKeyMJEYDIKRHATPOW-UHFFFAOYSA-N
XLogP1.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]propanamide
CID 109017002
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
CID 77025813
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015955
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide (CID 62324572) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide is CNC(=O)CCNc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide?
The InChIKey is MJEYDIKRHATPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-13(16)5-6-15-10-3-4-11-12(9-10)18-8-2-7-17-11/h3-4,9,15H,2,5-8H2,1H3,(H,14,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide has a molecular weight of 250.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide is sourced from PubChem (CID 62324572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).