N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C19H21NO3 — CID 18114578

IUPACN-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1ccccc1CCNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21NO3/c1-14-5-2-3-6-15(14)9-10-20-19(21)16-7-8-17-18(13-16)23-12-4-11-22-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,20,21)
InChIKeyQBVPLGPYWXFHEY-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.13
Rot. Bonds4

About N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 18114578) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID18114578
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1ccccc1CCNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21NO3/c1-14-5-2-3-6-15(14)9-10-20-19(21)16-7-8-17-18(13-16)23-12-4-11-22-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,20,21)
InChIKeyQBVPLGPYWXFHEY-UHFFFAOYSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
4-hydroxy-3-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 103956274
3,4-dichloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837884
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999158
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
3-carbamothioyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 79754667
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
3-hydroxy-4-iodo-N-[2-(2-methylphenyl)ethyl]benzamide
CID 104627455
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 18114578) is N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1ccccc1CCNC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is QBVPLGPYWXFHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-5-2-3-6-15(14)9-10-20-19(21)16-7-8-17-18(13-16)23-12-4-11-22-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,20,21).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 18114578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).