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

C21H23ClN2O4 — CID 55509458

IUPAC6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-13(2)20(25)24-16-6-4-14(5-7-16)12-23-21(26)15-10-17(22)19-18(11-15)27-8-3-9-28-19/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXBUAUBIKTUWHCT-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.03
Rot. Bonds5

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

6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55509458) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55509458
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23ClN2O4/c1-13(2)20(25)24-16-6-4-14(5-7-16)12-23-21(26)15-10-17(22)19-18(11-15)27-8-3-9-28-19/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXBUAUBIKTUWHCT-UHFFFAOYSA-N
XLogP4.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[4-(butanoylamino)phenyl]methyl]-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55780759
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737556
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
5-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 42008082
6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
N-[(4-carbamoylphenyl)methyl]-7-chloro-1,3-benzodioxole-5-carboxamide
CID 46601534
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55509458) is 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(C)C(=O)Nc1ccc(CNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is XBUAUBIKTUWHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)20(25)24-16-6-4-14(5-7-16)12-23-21(26)15-10-17(22)19-18(11-15)27-8-3-9-28-19/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55509458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).