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

C30H36N4O5 — CID 3188559

IUPACN-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C30H36N4O5/c1-4-37-23-16-14-22(15-17-23)34(30(36)27-19-38-25-12-8-9-13-26(25)39-27)28(24-18-33(3)32-20(24)2)29(35)31-21-10-6-5-7-11-21/h8-9,12-18,21,27-28H,4-7,10-11,19H2,1-3H3,(H,31,35)
InChIKeyGKUFBJUIIIBAHY-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.49
Rot. Bonds8

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

N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188559) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3188559
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC NameN-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1
InChIInChI=1S/C30H36N4O5/c1-4-37-23-16-14-22(15-17-23)34(30(36)27-19-38-25-12-8-9-13-26(25)39-27)28(24-18-33(3)32-20(24)2)29(35)31-21-10-6-5-7-11-21/h8-9,12-18,21,27-28H,4-7,10-11,19H2,1-3H3,(H,31,35)
InChIKeyGKUFBJUIIIBAHY-UHFFFAOYSA-N
XLogP4.49
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188559) is N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1ccc(N(C(=O)C2COc3ccccc3O2)C(C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GKUFBJUIIIBAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-4-37-23-16-14-22(15-17-23)34(30(36)27-19-38-25-12-8-9-13-26(25)39-27)28(24-18-33(3)32-20(24)2)29(35)31-21-10-6-5-7-11-21/h8-9,12-18,21,27-28H,4-7,10-11,19H2,1-3H3,(H,31,35).
What are the key properties of N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).