ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate

C20H26N2O4 — CID 71449232

IUPACethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CN(CC2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H26N2O4/c1-2-26-19(24)14-22-17-11-7-6-10-16(17)20(25)21(13-18(22)23)12-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
InChIKeyJVLXRIZMKNHSRM-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate

ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 71449232) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID71449232
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CN(CC2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C20H26N2O4/c1-2-26-19(24)14-22-17-11-7-6-10-16(17)20(25)21(13-18(22)23)12-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
InChIKeyJVLXRIZMKNHSRM-UHFFFAOYSA-N
XLogP2.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate with MolForge

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Related Compounds

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2-[1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-N,N-dimethylacetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate (CID 71449232) is ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)CN(CC2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is JVLXRIZMKNHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-2-26-19(24)14-22-17-11-7-6-10-16(17)20(25)21(13-18(22)23)12-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3.
What are the key properties of ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate?
ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 358.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 71449232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).