N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide

C26H29N3O2 — CID 20854321

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
SMILESCC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C26H29N3O2/c1-19-26(31)29(18-24(30)27-17-16-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(28-19)21-12-6-3-7-13-21/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,27,30)
InChIKeyRLJSTYCSOSKNRM-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.27
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide (PubChem CID 20854321) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
PubChem CID20854321
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide
SMILESCC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCC2=CCCCC2)C1=O
InChIInChI=1S/C26H29N3O2/c1-19-26(31)29(18-24(30)27-17-16-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(28-19)21-12-6-3-7-13-21/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,27,30)
InChIKeyRLJSTYCSOSKNRM-UHFFFAOYSA-N
XLogP4.27
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
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 N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide (CID 20854321) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide is CC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCC2=CCCCC2)C1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide?
The InChIKey is RLJSTYCSOSKNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-19-26(31)29(18-24(30)27-17-16-20-10-4-2-5-11-20)23-15-9-8-14-22(23)25(28-19)21-12-6-3-7-13-21/h3,6-10,12-15,19H,2,4-5,11,16-18H2,1H3,(H,27,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide has a molecular weight of 415.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 20854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).