2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide

C15H22N2O3 — CID 60871279

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
SMILESCC(NCc1ccc2c(c1)OCCCO2)C(=O)N(C)C
InChIInChI=1S/C15H22N2O3/c1-11(15(18)17(2)3)16-10-12-5-6-13-14(9-12)20-8-4-7-19-13/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyPJHGZKXEMLFHJP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.41
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide (PubChem CID 60871279) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
PubChem CID60871279
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
SMILESCC(NCc1ccc2c(c1)OCCCO2)C(=O)N(C)C
InChIInChI=1S/C15H22N2O3/c1-11(15(18)17(2)3)16-10-12-5-6-13-14(9-12)20-8-4-7-19-13/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyPJHGZKXEMLFHJP-UHFFFAOYSA-N
XLogP1.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 43424955
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82946011
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
CID 18774706
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide (CID 60871279) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide is CC(NCc1ccc2c(c1)OCCCO2)C(=O)N(C)C.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide?
The InChIKey is PJHGZKXEMLFHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(15(18)17(2)3)16-10-12-5-6-13-14(9-12)20-8-4-7-19-13/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide has a molecular weight of 278.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide is sourced from PubChem (CID 60871279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).