N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide

C19H23N5O2 — CID 167821352

IUPACN-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1nn(CC)nc1C)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C19H23N5O2/c1-4-19(26)23(12-17-13(3)21-24(5-2)22-17)15-9-10-16-14(11-15)7-6-8-18(25)20-16/h4,9-11H,1,5-8,12H2,2-3H3,(H,20,25)
InChIKeyDIDLHIJDXMXWEL-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.60
Rot. Bonds5

About N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide

N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide (PubChem CID 167821352) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
PubChem CID167821352
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC NameN-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1nn(CC)nc1C)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C19H23N5O2/c1-4-19(26)23(12-17-13(3)21-24(5-2)22-17)15-9-10-16-14(11-15)7-6-8-18(25)20-16/h4,9-11H,1,5-8,12H2,2-3H3,(H,20,25)
InChIKeyDIDLHIJDXMXWEL-UHFFFAOYSA-N
XLogP2.60
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
The IUPAC name of N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide (CID 167821352) is N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide.
What is the SMILES notation for N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
The canonical SMILES for N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide is C=CC(=O)N(Cc1nn(CC)nc1C)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
The InChIKey is DIDLHIJDXMXWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-4-19(26)23(12-17-13(3)21-24(5-2)22-17)15-9-10-16-14(11-15)7-6-8-18(25)20-16/h4,9-11H,1,5-8,12H2,2-3H3,(H,20,25).
What are the key properties of N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide has a molecular weight of 353.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 167821352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).