2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide

C29H36N4O3 — CID 11540402

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H36N4O3/c1-20-11-10-14-22(17-20)30-26(35)19-33-28(36)32(18-25(34)29(2,3)4)24-16-9-8-15-23(24)27(31-33)21-12-6-5-7-13-21/h8-11,14-17,21H,5-7,12-13,18-19H2,1-4H3,(H,30,35)
InChIKeyRHDRWCGVMYVILD-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.78
Rot. Bonds6

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 11540402) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide
PubChem CID11540402
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H36N4O3/c1-20-11-10-14-22(17-20)30-26(35)19-33-28(36)32(18-25(34)29(2,3)4)24-16-9-8-15-23(24)27(31-33)21-12-6-5-7-13-21/h8-11,14-17,21H,5-7,12-13,18-19H2,1-4H3,(H,30,35)
InChIKeyRHDRWCGVMYVILD-UHFFFAOYSA-N
XLogP5.78
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide (CID 11540402) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is RHDRWCGVMYVILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20-11-10-14-22(17-20)30-26(35)19-33-28(36)32(18-25(34)29(2,3)4)24-16-9-8-15-23(24)27(31-33)21-12-6-5-7-13-21/h8-11,14-17,21H,5-7,12-13,18-19H2,1-4H3,(H,30,35).
What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 488.63 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 11540402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).