ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate

C20H22N2O2 — CID 102227512

IUPACethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC(c2ccccc2)Nc2ccc(C)cc2N1
InChIInChI=1S/C20H22N2O2/c1-3-24-20(23)13-16-12-18(15-7-5-4-6-8-15)22-17-10-9-14(2)11-19(17)21-16/h4-11,13,18,21-22H,3,12H2,1-2H3/b16-13-
InChIKeyUVXREDJEMDYYFX-SSZFMOIBSA-N
MW322.41 g/mol
LogP4.41
Rot. Bonds3

About ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate

ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate (PubChem CID 102227512) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
PubChem CID102227512
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
SMILESCCOC(=O)/C=C1/CC(c2ccccc2)Nc2ccc(C)cc2N1
InChIInChI=1S/C20H22N2O2/c1-3-24-20(23)13-16-12-18(15-7-5-4-6-8-15)22-17-10-9-14(2)11-19(17)21-16/h4-11,13,18,21-22H,3,12H2,1-2H3/b16-13-
InChIKeyUVXREDJEMDYYFX-SSZFMOIBSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-(7-chloro-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate
CID 135023119
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
ethyl (2E)-2-(7-fluoro-4H-1,4-benzoxazin-3-ylidene)acetate
CID 167249404
ethyl 2-(4-ethoxy-2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)acetate
CID 164550233
(E,1Z)-4-(2-butoxy-6-methylquinolin-3-yl)-1-[2-(2-butoxy-6-methylquinolin-3-yl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene]but-3-en-2-one
CID 162679197
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
ethyl (2E)-2-[6-di(propan-2-yloxy)phosphoryl-4-phenyl-3,4-dihydropyran-2-ylidene]acetate
CID 56850844
ethyl (3S,5S)-5-(3-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 67205661
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate (CID 102227512) is ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate is CCOC(=O)/C=C1/CC(c2ccccc2)Nc2ccc(C)cc2N1.
What is the InChIKey of ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
The InChIKey is UVXREDJEMDYYFX-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-24-20(23)13-16-12-18(15-7-5-4-6-8-15)22-17-10-9-14(2)11-19(17)21-16/h4-11,13,18,21-22H,3,12H2,1-2H3/b16-13-.
What are the key properties of ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate?
ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate has a molecular weight of 322.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(7-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)acetate is sourced from PubChem (CID 102227512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).