N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H23ClN2O4 — CID 55780759

IUPACN-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-2-4-19(25)24-16-7-5-14(6-8-16)13-23-21(26)15-11-17(22)20-18(12-15)27-9-3-10-28-20/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyFYXLRZRHMOXOMB-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.17
Rot. Bonds6

About N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55780759) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55780759
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCCCC(=O)Nc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-2-4-19(25)24-16-7-5-14(6-8-16)13-23-21(26)15-11-17(22)20-18(12-15)27-9-3-10-28-20/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyFYXLRZRHMOXOMB-UHFFFAOYSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

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Related Compounds

6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
1-(4-butylphenyl)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]thiourea
CID 26263060
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 42008082
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55681414
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55780759) is N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CCCC(=O)Nc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is FYXLRZRHMOXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-2-4-19(25)24-16-7-5-14(6-8-16)13-23-21(26)15-11-17(22)20-18(12-15)27-9-3-10-28-20/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55780759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).