methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate

C19H26N2O4 — CID 101359014

IUPACmethyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate
SMILESCCCCN1C(=O)c2ccccc2N(CC(=O)OC)C(=O)C1C(C)C
InChIInChI=1S/C19H26N2O4/c1-5-6-11-20-17(13(2)3)19(24)21(12-16(22)25-4)15-10-8-7-9-14(15)18(20)23/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeyGRNCBTQEMPMSDC-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate

methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate (PubChem CID 101359014) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate
PubChem CID101359014
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate
SMILESCCCCN1C(=O)c2ccccc2N(CC(=O)OC)C(=O)C1C(C)C
InChIInChI=1S/C19H26N2O4/c1-5-6-11-20-17(13(2)3)19(24)21(12-16(22)25-4)15-10-8-7-9-14(15)18(20)23/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeyGRNCBTQEMPMSDC-UHFFFAOYSA-N
XLogP2.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate?
The IUPAC name of methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate (CID 101359014) is methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate is CCCCN1C(=O)c2ccccc2N(CC(=O)OC)C(=O)C1C(C)C.
What is the InChIKey of methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate?
The InChIKey is GRNCBTQEMPMSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-5-6-11-20-17(13(2)3)19(24)21(12-16(22)25-4)15-10-8-7-9-14(15)18(20)23/h7-10,13,17H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate?
methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate has a molecular weight of 346.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-butyl-2,5-dioxo-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl)acetate is sourced from PubChem (CID 101359014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).