N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide

C17H26N2O4 — CID 45251623

IUPACN-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1=C(C(=O)NC2CC(=O)N(CC3CCCCC3)C2)OCCO1
InChIInChI=1S/C17H26N2O4/c1-12-16(23-8-7-22-12)17(21)18-14-9-15(20)19(11-14)10-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H,18,21)
InChIKeyVEZUMSHNHWJSDP-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.56
Rot. Bonds4

About N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 45251623) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID45251623
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC NameN-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1=C(C(=O)NC2CC(=O)N(CC3CCCCC3)C2)OCCO1
InChIInChI=1S/C17H26N2O4/c1-12-16(23-8-7-22-12)17(21)18-14-9-15(20)19(11-14)10-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H,18,21)
InChIKeyVEZUMSHNHWJSDP-UHFFFAOYSA-N
XLogP1.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 45251623) is N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide is CC1=C(C(=O)NC2CC(=O)N(CC3CCCCC3)C2)OCCO1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is VEZUMSHNHWJSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-16(23-8-7-22-12)17(21)18-14-9-15(20)19(11-14)10-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H,18,21).
What are the key properties of N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 45251623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).