N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C19H22N2O3 — CID 146155910

IUPACN-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCC(N)c1ccc(CNC(=O)c2cccc3c2OCCCO3)cc1
InChIInChI=1S/C19H22N2O3/c1-13(20)15-8-6-14(7-9-15)12-21-19(22)16-4-2-5-17-18(16)24-11-3-10-23-17/h2,4-9,13H,3,10-12,20H2,1H3,(H,21,22)
InChIKeyGIEYLBUHQNHFKU-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.80
Rot. Bonds4

About N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 146155910) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID146155910
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCC(N)c1ccc(CNC(=O)c2cccc3c2OCCCO3)cc1
InChIInChI=1S/C19H22N2O3/c1-13(20)15-8-6-14(7-9-15)12-21-19(22)16-4-2-5-17-18(16)24-11-3-10-23-17/h2,4-9,13H,3,10-12,20H2,1H3,(H,21,22)
InChIKeyGIEYLBUHQNHFKU-UHFFFAOYSA-N
XLogP2.80
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 21268047
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 146155910) is N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is CC(N)c1ccc(CNC(=O)c2cccc3c2OCCCO3)cc1.
What is the InChIKey of N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is GIEYLBUHQNHFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13(20)15-8-6-14(7-9-15)12-21-19(22)16-4-2-5-17-18(16)24-11-3-10-23-17/h2,4-9,13H,3,10-12,20H2,1H3,(H,21,22).
What are the key properties of N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-aminoethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 146155910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).