4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine

C17H27N3O — CID 82250615

IUPAC4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine
SMILESCc1cccc2c1N(CCN1CCOCC1)CC(C)NC2
InChIInChI=1S/C17H27N3O/c1-14-4-3-5-16-12-18-15(2)13-20(17(14)16)7-6-19-8-10-21-11-9-19/h3-5,15,18H,6-13H2,1-2H3
InChIKeyQVLDFYJKSWXKRK-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.63
Rot. Bonds3

About 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine

4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine (PubChem CID 82250615) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine
PubChem CID82250615
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine
SMILESCc1cccc2c1N(CCN1CCOCC1)CC(C)NC2
InChIInChI=1S/C17H27N3O/c1-14-4-3-5-16-12-18-15(2)13-20(17(14)16)7-6-19-8-10-21-11-9-19/h3-5,15,18H,6-13H2,1-2H3
InChIKeyQVLDFYJKSWXKRK-UHFFFAOYSA-N
XLogP1.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine?
The IUPAC name of 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine (CID 82250615) is 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine.
What is the SMILES notation for 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine?
The canonical SMILES for 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine is Cc1cccc2c1N(CCN1CCOCC1)CC(C)NC2.
What is the InChIKey of 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine?
The InChIKey is QVLDFYJKSWXKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14-4-3-5-16-12-18-15(2)13-20(17(14)16)7-6-19-8-10-21-11-9-19/h3-5,15,18H,6-13H2,1-2H3.
What are the key properties of 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine?
4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine has a molecular weight of 289.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine is sourced from PubChem (CID 82250615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).