N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide

C13H18N2O — CID 142158220

IUPACN-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide
SMILESCC(=O)/N=C1\CC2=C(C=CN1C)CCCC2
InChIInChI=1S/C13H18N2O/c1-10(16)14-13-9-12-6-4-3-5-11(12)7-8-15(13)2/h7-8H,3-6,9H2,1-2H3/b14-13+
InChIKeyWSDGXQJGTVVORB-BUHFOSPRSA-N
MW218.30 g/mol
LogP2.65
Rot. Bonds

About N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide

N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide (PubChem CID 142158220) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide.

Molecular Properties

Compound NameN-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide
PubChem CID142158220
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide
SMILESCC(=O)/N=C1\CC2=C(C=CN1C)CCCC2
InChIInChI=1S/C13H18N2O/c1-10(16)14-13-9-12-6-4-3-5-11(12)7-8-15(13)2/h7-8H,3-6,9H2,1-2H3/b14-13+
InChIKeyWSDGXQJGTVVORB-BUHFOSPRSA-N
XLogP2.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-amine
CID 14147486
N-(2-methyl-5,6,7,8-tetrahydroisoquinolin-1-ylidene)acetamide
CID 142158226

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide?
The IUPAC name of N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide (CID 142158220) is N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide.
What is the SMILES notation for N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide?
The canonical SMILES for N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide is CC(=O)/N=C1\CC2=C(C=CN1C)CCCC2.
What is the InChIKey of N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide?
The InChIKey is WSDGXQJGTVVORB-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(16)14-13-9-12-6-4-3-5-11(12)7-8-15(13)2/h7-8H,3-6,9H2,1-2H3/b14-13+.
What are the key properties of N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide?
N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide has a molecular weight of 218.30 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6,7,8,9-tetrahydro-1H-3-benzazepin-2-ylidene)acetamide is sourced from PubChem (CID 142158220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).