N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H35N5O5 — CID 3188569

IUPACN-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIInChI=1S/C30H35N5O5/c1-19-24(17-34(3)33-19)28(29(37)32-21-10-5-4-6-11-21)35(23-13-9-12-22(16-23)31-20(2)36)30(38)27-18-39-25-14-7-8-15-26(25)40-27/h7-9,12-17,21,27-28H,4-6,10-11,18H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyFSBXVCXZAISBSU-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.05
Rot. Bonds7

About N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188569) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3188569
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC NameN-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1
InChIInChI=1S/C30H35N5O5/c1-19-24(17-34(3)33-19)28(29(37)32-21-10-5-4-6-11-21)35(23-13-9-12-22(16-23)31-20(2)36)30(38)27-18-39-25-14-7-8-15-26(25)40-27/h7-9,12-17,21,27-28H,4-6,10-11,18H2,1-3H3,(H,31,36)(H,32,37)
InChIKeyFSBXVCXZAISBSU-UHFFFAOYSA-N
XLogP4.05
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188569) is N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)Nc1cccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)c1.
What is the InChIKey of N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FSBXVCXZAISBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-19-24(17-34(3)33-19)28(29(37)32-21-10-5-4-6-11-21)35(23-13-9-12-22(16-23)31-20(2)36)30(38)27-18-39-25-14-7-8-15-26(25)40-27/h7-9,12-17,21,27-28H,4-6,10-11,18H2,1-3H3,(H,31,36)(H,32,37).
What are the key properties of N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).