N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide

C19H19NO4 — CID 126777115

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCc1cccc2c1OCCCO2)C1COc2ccccc21
InChIInChI=1S/C19H19NO4/c21-19(15-12-24-16-7-2-1-6-14(15)16)20-11-13-5-3-8-17-18(13)23-10-4-9-22-17/h1-3,5-8,15H,4,9-12H2,(H,20,21)
InChIKeyCKWYHPCQXFSMTB-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.64
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 126777115) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID126777115
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCc1cccc2c1OCCCO2)C1COc2ccccc21
InChIInChI=1S/C19H19NO4/c21-19(15-12-24-16-7-2-1-6-14(15)16)20-11-13-5-3-8-17-18(13)23-10-4-9-22-17/h1-3,5-8,15H,4,9-12H2,(H,20,21)
InChIKeyCKWYHPCQXFSMTB-UHFFFAOYSA-N
XLogP2.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]urea
CID 99635705
N-[(3-amino-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103110112
(2S,4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpiperidine-4-carboxamide
CID 120639573
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648124
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313112
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
CID 167936355
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80710510
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313869
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 126777115) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(NCc1cccc2c1OCCCO2)C1COc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is CKWYHPCQXFSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-19(15-12-24-16-7-2-1-6-14(15)16)20-11-13-5-3-8-17-18(13)23-10-4-9-22-17/h1-3,5-8,15H,4,9-12H2,(H,20,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 325.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126777115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).