2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide

C15H21N3O — CID 107388849

IUPAC2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC(C)NCc2ccccc21
InChIInChI=1S/C15H21N3O/c1-3-8-16-15(19)11-18-10-12(2)17-9-13-6-4-5-7-14(13)18/h3-7,12,17H,1,8-11H2,2H3,(H,16,19)
InChIKeyCKRSHOWHWMQCNS-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.29
Rot. Bonds4

About 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide

2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide (PubChem CID 107388849) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide
PubChem CID107388849
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC(C)NCc2ccccc21
InChIInChI=1S/C15H21N3O/c1-3-8-16-15(19)11-18-10-12(2)17-9-13-6-4-5-7-14(13)18/h3-7,12,17H,1,8-11H2,2H3,(H,16,19)
InChIKeyCKRSHOWHWMQCNS-UHFFFAOYSA-N
XLogP1.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide (CID 107388849) is 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide is C=CCNC(=O)CN1CC(C)NCc2ccccc21.
What is the InChIKey of 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide?
The InChIKey is CKRSHOWHWMQCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-8-16-15(19)11-18-10-12(2)17-9-13-6-4-5-7-14(13)18/h3-7,12,17H,1,8-11H2,2H3,(H,16,19).
What are the key properties of 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide?
2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide has a molecular weight of 259.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 107388849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).