propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate

C15H22N2O2 — CID 107389097

IUPACpropan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
SMILESCC1CN(CC(=O)OC(C)C)c2ccccc2CN1
InChIInChI=1S/C15H22N2O2/c1-11(2)19-15(18)10-17-9-12(3)16-8-13-6-4-5-7-14(13)17/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyDTRRDCOORPFOKC-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.94
Rot. Bonds3

About propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate

propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate (PubChem CID 107389097) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
PubChem CID107389097
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namepropan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
SMILESCC1CN(CC(=O)OC(C)C)c2ccccc2CN1
InChIInChI=1S/C15H22N2O2/c1-11(2)19-15(18)10-17-9-12(3)16-8-13-6-4-5-7-14(13)17/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyDTRRDCOORPFOKC-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate (CID 107389097) is propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate is CC1CN(CC(=O)OC(C)C)c2ccccc2CN1.
What is the InChIKey of propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate?
The InChIKey is DTRRDCOORPFOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)19-15(18)10-17-9-12(3)16-8-13-6-4-5-7-14(13)17/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate?
propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate has a molecular weight of 262.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate is sourced from PubChem (CID 107389097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).