N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide

C18H25N3O4 — CID 1444530

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide
SMILESCCNC(=O)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C18H25N3O4/c1-2-19-17(23)21-18(8-4-3-5-9-18)16(22)20-13-6-7-14-15(12-13)25-11-10-24-14/h6-7,12H,2-5,8-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyDTWSNMSAUDIEIZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.42
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide (PubChem CID 1444530) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide
PubChem CID1444530
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide
SMILESCCNC(=O)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C18H25N3O4/c1-2-19-17(23)21-18(8-4-3-5-9-18)16(22)20-13-6-7-14-15(12-13)25-11-10-24-14/h6-7,12H,2-5,8-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyDTWSNMSAUDIEIZ-UHFFFAOYSA-N
XLogP2.42
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide (CID 1444530) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide is CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide?
The InChIKey is DTWSNMSAUDIEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-19-17(23)21-18(8-4-3-5-9-18)16(22)20-13-6-7-14-15(12-13)25-11-10-24-14/h6-7,12H,2-5,8-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(ethylcarbamoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 1444530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).